From 6cce7c8bce3514819d7d181376ef70101d0576a7 Mon Sep 17 00:00:00 2001
From: gabriele16 <gabriele16@users.noreply.github.com>
Date: Thu, 13 Apr 2023 16:02:47 +0200
Subject: [PATCH] Inference of Allegro implemented into Fist (#2722)

---
 data/Allegro/si-deployed.pth                 | Bin 0 -> 269135 bytes
 src/CMakeLists.txt                           |   1 +
 src/common/bibliography.F                    |  22 +-
 src/fist_neighbor_list_control.F             |   6 +-
 src/fist_nonbond_env_types.F                 |  31 +-
 src/fist_nonbond_force.F                     |   8 +-
 src/force_fields_all.F                       |   5 +-
 src/force_fields_input.F                     | 110 ++++-
 src/input_cp2k_mm.F                          |  72 ++-
 src/manybody_allegro.F                       | 469 +++++++++++++++++++
 src/manybody_nequip.F                        |  22 +-
 src/manybody_potential.F                     |  49 +-
 src/pair_potential.F                         |  17 +-
 src/pair_potential_types.F                   | 211 ++++++---
 tests/Fist/regtest-allegro/Allegro_si_MD.inp |  64 +++
 tests/Fist/regtest-allegro/TEST_FILES        |   3 +
 tests/Fist/regtest-allegro/si_input.xyz      |  66 +++
 tests/TEST_DIRS                              |   1 +
 tools/toolchain/install_cp2k_toolchain.sh    |   4 +-
 19 files changed, 1029 insertions(+), 132 deletions(-)
 create mode 100644 data/Allegro/si-deployed.pth
 create mode 100644 src/manybody_allegro.F
 create mode 100644 tests/Fist/regtest-allegro/Allegro_si_MD.inp
 create mode 100644 tests/Fist/regtest-allegro/TEST_FILES
 create mode 100644 tests/Fist/regtest-allegro/si_input.xyz

diff --git a/data/Allegro/si-deployed.pth b/data/Allegro/si-deployed.pth
new file mode 100644
index 0000000000000000000000000000000000000000..1cd95d2d63ede03ee459661578a7aa7c612c0ad0
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literal 0
HcmV?d00001

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index d871fe2aca..1a22c70205 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -295,6 +295,7 @@ list(
   manybody_eam.F
   manybody_gal21.F
   manybody_gal.F
+  manybody_allegro.F
   manybody_nequip.F
   manybody_potential.F
   manybody_quip.F
diff --git a/src/common/bibliography.F b/src/common/bibliography.F
index 96e7bb2670..3c7b52f3a5 100644
--- a/src/common/bibliography.F
+++ b/src/common/bibliography.F
@@ -90,7 +90,7 @@ MODULE bibliography
                             Behler2007, Behler2011, Schran2020a, Schran2020b, &
                             Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
                             Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
-                            Belleflamme2023, Knizia2013
+                            Belleflamme2023, Knizia2013, Musaelian2023
 
 CONTAINS
 
@@ -224,7 +224,7 @@ CONTAINS
                          "SO Nature Communications", &
                          "PY 2022", &
                          "VL 13", &
-                         "IS 1", &
+                         "AR 2453", &
                          "ER"), &
                          DOI="10.1038/s41467-022-29939-5")
 
@@ -4822,6 +4822,24 @@ CONTAINS
                          "ER"), &
                          DOI="10.1021/ct400687b")
 
+      CALL add_reference(key=Musaelian2023, ISI_record=s2a( &
+                         "PT J", &
+                         "   Musaelian, A", &
+                         "   Batzner, S", &
+                         "   Johansson, A", &
+                         "   Sun, L", &
+                         "   Owen, CJ", &
+                         "   Kornbluth, M", &
+                         "   Kozinsky, B", &
+                         "TI Learning local equivariant representations for large-scale", &
+                         "    atomistic dynamice", &
+                         "SO Nature Communications", &
+                         "PY 2023", &
+                         "VL 14", &
+                         "AR 579", &
+                         "ER"), &
+                         DOI="10.1038/s41467-023-36329-y")
+
    END SUBROUTINE add_all_references
 
 END MODULE bibliography
diff --git a/src/fist_neighbor_list_control.F b/src/fist_neighbor_list_control.F
index e590690946..9491d90b62 100644
--- a/src/fist_neighbor_list_control.F
+++ b/src/fist_neighbor_list_control.F
@@ -39,7 +39,8 @@ MODULE fist_neighbor_list_control
                                               section_vals_val_get
    USE kinds,                           ONLY: dp
    USE message_passing,                 ONLY: mp_para_env_type
-   USE pair_potential_types,            ONLY: gal21_type,&
+   USE pair_potential_types,            ONLY: allegro_type,&
+                                              gal21_type,&
                                               gal_type,&
                                               nequip_type,&
                                               pair_potential_pp_type,&
@@ -231,6 +232,9 @@ CONTAINS
                   IF (ANY(potparm%pot(ikind, jkind)%pot%type == nequip_type)) THEN
                      full_nl(ikind, jkind) = .TRUE.
                   END IF
+                  IF (ANY(potparm%pot(ikind, jkind)%pot%type == allegro_type)) THEN
+                     full_nl(ikind, jkind) = .TRUE.
+                  END IF
                   full_nl(jkind, ikind) = full_nl(ikind, jkind)
                END DO
             END DO
diff --git a/src/fist_nonbond_env_types.F b/src/fist_nonbond_env_types.F
index 72645910f5..645ccaba5c 100644
--- a/src/fist_nonbond_env_types.F
+++ b/src/fist_nonbond_env_types.F
@@ -36,7 +36,7 @@ MODULE fist_nonbond_env_types
    PUBLIC :: fist_nonbond_env_type, fist_nonbond_env_set, &
              fist_nonbond_env_get, fist_nonbond_env_create, &
              fist_nonbond_env_release, pos_type, eam_type, &
-             quip_data_type, nequip_data_type
+             quip_data_type, nequip_data_type, allegro_data_type
 
 ! **************************************************************************************************
    TYPE pos_type
@@ -60,6 +60,13 @@ MODULE fist_nonbond_env_types
       TYPE(torch_model_type) :: model
    END TYPE
 
+   TYPE allegro_data_type
+      INTEGER, POINTER :: use_indices(:)
+      REAL(KIND=dp), POINTER :: force(:, :)
+      REAL(KIND=dp) :: virial(3, 3)
+      TYPE(torch_model_type) :: model
+   END TYPE
+
 ! **************************************************************************************************
    TYPE fist_nonbond_env_type
       INTEGER :: natom_types
@@ -80,6 +87,7 @@ MODULE fist_nonbond_env_types
       TYPE(eam_type), DIMENSION(:), POINTER       :: eam_data
       TYPE(quip_data_type), POINTER               :: quip_data
       TYPE(nequip_data_type), POINTER             :: nequip_data
+      TYPE(allegro_data_type), POINTER             :: allegro_data
    END TYPE fist_nonbond_env_type
 
 CONTAINS
@@ -111,6 +119,7 @@ CONTAINS
 !> \param eam_data ...
 !> \param quip_data ...
 !> \param nequip_data ...
+!> \param allegro_data ...
 !> \param charges ...
 !> \par History
 !>      12.2002 created [fawzi]
@@ -121,7 +130,7 @@ CONTAINS
                                    shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
                                    rcore_last_update_pbc, cell_last_update, num_update, last_update, &
                                    counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, &
-                                   quip_data, nequip_data, charges)
+                                   quip_data, nequip_data, allegro_data, charges)
 
       TYPE(fist_nonbond_env_type), INTENT(IN)            :: fist_nonbond_env
       TYPE(pair_potential_pp_type), OPTIONAL, POINTER    :: potparm14, potparm
@@ -140,6 +149,7 @@ CONTAINS
       TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER    :: eam_data
       TYPE(quip_data_type), OPTIONAL, POINTER            :: quip_data
       TYPE(nequip_data_type), OPTIONAL, POINTER          :: nequip_data
+      TYPE(allegro_data_type), OPTIONAL, POINTER         :: allegro_data
       REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER     :: charges
 
       IF (PRESENT(charges)) charges => fist_nonbond_env%charges
@@ -147,6 +157,7 @@ CONTAINS
       IF (PRESENT(eam_data)) eam_data => fist_nonbond_env%eam_data
       IF (PRESENT(quip_data)) quip_data => fist_nonbond_env%quip_data
       IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
+      IF (PRESENT(allegro_data)) allegro_data => fist_nonbond_env%allegro_data
       IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm
       IF (PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut
       IF (PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq
@@ -202,6 +213,7 @@ CONTAINS
 !> \param eam_data ...
 !> \param quip_data ...
 !> \param nequip_data ...
+!> \param allegro_data ...
 !> \param charges ...
 !> \par History
 !>      12.2002 created [fawzi]
@@ -212,7 +224,7 @@ CONTAINS
                                    shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
                                    rcore_last_update_pbc, cell_last_update, num_update, last_update, &
                                    counter, natom_types, long_range_correction, eam_data, quip_data, &
-                                   nequip_data, charges)
+                                   nequip_data, allegro_data, charges)
 
       TYPE(fist_nonbond_env_type), INTENT(INOUT)         :: fist_nonbond_env
       TYPE(pair_potential_pp_type), OPTIONAL, POINTER    :: potparm14, potparm
@@ -230,12 +242,14 @@ CONTAINS
       TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER    :: eam_data
       TYPE(quip_data_type), OPTIONAL, POINTER            :: quip_data
       TYPE(nequip_data_type), OPTIONAL, POINTER          :: nequip_data
+      TYPE(allegro_data_type), OPTIONAL, POINTER         :: allegro_data
       REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER     :: charges
 
       IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
       IF (PRESENT(eam_data)) fist_nonbond_env%eam_data => eam_data
       IF (PRESENT(quip_data)) fist_nonbond_env%quip_data => quip_data
       IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
+      IF (PRESENT(allegro_data)) fist_nonbond_env%allegro_data => allegro_data
       IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm
       IF (PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut
       IF (PRESENT(charges)) fist_nonbond_env%charges => charges
@@ -306,6 +320,7 @@ CONTAINS
       NULLIFY (fist_nonbond_env%eam_data)
       NULLIFY (fist_nonbond_env%quip_data)
       NULLIFY (fist_nonbond_env%nequip_data)
+      NULLIFY (fist_nonbond_env%allegro_data)
       NULLIFY (fist_nonbond_env%charges)
       CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, &
                                  potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, &
@@ -499,6 +514,16 @@ CONTAINS
          CALL torch_model_release(fist_nonbond_env%nequip_data%model)
          DEALLOCATE (fist_nonbond_env%nequip_data)
       END IF
+      IF (ASSOCIATED(fist_nonbond_env%allegro_data)) THEN
+         IF (ASSOCIATED(fist_nonbond_env%allegro_data%force)) THEN
+            DEALLOCATE (fist_nonbond_env%allegro_data%force)
+         END IF
+         IF (ASSOCIATED(fist_nonbond_env%allegro_data%use_indices)) THEN
+            DEALLOCATE (fist_nonbond_env%allegro_data%use_indices)
+         END IF
+         CALL torch_model_release(fist_nonbond_env%allegro_data%model)
+         DEALLOCATE (fist_nonbond_env%allegro_data)
+      END IF
       IF (ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc)) THEN
          DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc)
       END IF
diff --git a/src/fist_nonbond_force.F b/src/fist_nonbond_force.F
index 915f5efa1c..87b91f27cf 100644
--- a/src/fist_nonbond_force.F
+++ b/src/fist_nonbond_force.F
@@ -38,8 +38,8 @@ MODULE fist_nonbond_force
    USE message_passing,                 ONLY: mp_comm_type
    USE pair_potential_coulomb,          ONLY: potential_coulomb
    USE pair_potential_types,            ONLY: &
-        gal21_type, gal_type, nequip_type, nosh_nosh, nosh_sh, pair_potential_pp_type, &
-        pair_potential_single_type, sh_sh, siepmann_type, tersoff_type
+        allegro_type, gal21_type, gal_type, nequip_type, nosh_nosh, nosh_sh, &
+        pair_potential_pp_type, pair_potential_single_type, sh_sh, siepmann_type, tersoff_type
    USE particle_types,                  ONLY: particle_type
    USE shell_potential_types,           ONLY: get_shell,&
                                               shell_kind_type
@@ -229,7 +229,7 @@ CONTAINS
                fac_vdw = fac_kind
                full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) &
                          .OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) &
-                         .OR. ANY(pot%type == nequip_type)
+                         .OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type)
                IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN
                   fac_ei = 0.5_dp*fac_ei
                   fac_vdw = 0.5_dp*fac_vdw
@@ -728,7 +728,7 @@ CONTAINS
                fac_ei = ij_kind_full_fac(kind_a, kind_b)
                full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) &
                          .OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) &
-                         .OR. ANY(pot%type == nequip_type)
+                         .OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type)
                IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN
                   fac_ei = fac_ei*0.5_dp
                END IF
diff --git a/src/force_fields_all.F b/src/force_fields_all.F
index c4af99136b..3a06f1375c 100644
--- a/src/force_fields_all.F
+++ b/src/force_fields_all.F
@@ -64,7 +64,7 @@ MODULE force_fields_all
                                               spline_nonbond_control
    USE pair_potential_coulomb,          ONLY: potential_coulomb
    USE pair_potential_types,            ONLY: &
-        ea_type, lj_charmm_type, lj_type, nequip_type, nn_type, nosh_nosh, nosh_sh, &
+        allegro_type, ea_type, lj_charmm_type, lj_type, nequip_type, nn_type, nosh_nosh, nosh_sh, &
         pair_potential_lj_create, pair_potential_pp_create, pair_potential_pp_type, &
         pair_potential_single_add, pair_potential_single_clean, pair_potential_single_copy, &
         pair_potential_single_type, quip_type, sh_sh, siepmann_type, tersoff_type
@@ -2040,7 +2040,8 @@ CONTAINS
                   IF (atmname == inp_info%nonbonded%pot(j)%pot%at1 .OR. &
                       atmname == inp_info%nonbonded%pot(j)%pot%at2) THEN
                      SELECT CASE (inp_info%nonbonded%pot(j)%pot%type(1))
-                     CASE (ea_type, tersoff_type, siepmann_type, quip_type, nequip_type)
+                     CASE (ea_type, tersoff_type, siepmann_type, quip_type, nequip_type, &
+                           allegro_type)
                         ! Charge is zero for EAM, TERSOFF and SIEPMANN type potential
                         ! Do nothing..
                      CASE DEFAULT
diff --git a/src/force_fields_input.F b/src/force_fields_input.F
index 6e2bb080ca..d45bff8a8c 100644
--- a/src/force_fields_input.F
+++ b/src/force_fields_input.F
@@ -65,11 +65,12 @@ MODULE force_fields_input
    USE memory_utilities,                ONLY: reallocate
    USE message_passing,                 ONLY: mp_para_env_type
    USE pair_potential_types,            ONLY: &
-        b4_type, bm_type, do_potential_single_allocation, ea_type, eam_pot_type, ft_pot_type, &
-        ft_type, ftd_type, gal21_type, gal_type, gp_type, gw_type, ip_type, ipbv_pot_type, &
-        lj_charmm_type, nequip_pot_type, nequip_type, no_potential_single_allocation, &
-        pair_potential_p_type, pair_potential_reallocate, potential_single_allocation, quip_type, &
-        siepmann_type, tab_pot_type, tab_type, tersoff_type, wl_type
+        allegro_pot_type, allegro_type, b4_type, bm_type, do_potential_single_allocation, ea_type, &
+        eam_pot_type, ft_pot_type, ft_type, ftd_type, gal21_type, gal_type, gp_type, gw_type, &
+        ip_type, ipbv_pot_type, lj_charmm_type, nequip_pot_type, nequip_type, &
+        no_potential_single_allocation, pair_potential_p_type, pair_potential_reallocate, &
+        potential_single_allocation, quip_type, siepmann_type, tab_pot_type, tab_type, &
+        tersoff_type, wl_type
    USE shell_potential_types,           ONLY: shell_p_create,&
                                               shell_p_type
    USE string_utilities,                ONLY: uppercase
@@ -105,9 +106,9 @@ CONTAINS
 
       CHARACTER(LEN=default_string_length), &
          DIMENSION(:), POINTER                           :: atm_names
-      INTEGER :: nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, neam, ngal, ngal21, ngd, ngp, &
-         nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, ntab, ntersoff, ntors, &
-         ntot, nubs, nwl
+      INTEGER :: nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, neam, ngal, ngal21, &
+         ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, ntab, ntersoff, &
+         ntors, ntot, nubs, nwl
       LOGICAL                                            :: explicit, unique_spline
       REAL(KIND=dp)                                      :: min_eps_spline_allowed
       TYPE(input_info_type), POINTER                     :: inp_info
@@ -296,10 +297,22 @@ CONTAINS
             CALL read_nequip_section(inp_info%nonbonded, tmp_section2, ntot)
          END IF
 
+         tmp_section2 => section_vals_get_subs_vals(tmp_section, "allegro")
+         CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nallegro)
+         ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
+                nquip + nnequip
+         IF (explicit) THEN
+            ! avoid repeating the allegro section for each pair
+            CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
+            nallegro = nallegro - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
+            CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nallegro, allegro=.TRUE.)
+            CALL read_allegro_section(inp_info%nonbonded, tmp_section2, ntot)
+         END IF
+
          tmp_section2 => section_vals_get_subs_vals(tmp_section, "TABPOT")
          CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ntab)
          ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
-                nquip + nnequip
+                nquip + nnequip + nallegro
          IF (explicit) THEN
             CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ntab, tab=.TRUE.)
             CALL read_tabpot_section(inp_info%nonbonded, tmp_section2, ntot, para_env, mm_section)
@@ -737,6 +750,54 @@ CONTAINS
 
    END SUBROUTINE read_nequip_section
 
+! **************************************************************************************************
+!> \brief Reads the ALLEGRO section
+!> \param nonbonded ...
+!> \param section ...
+!> \param start ...
+!> \author teo
+! **************************************************************************************************
+   SUBROUTINE read_allegro_section(nonbonded, section, start)
+      TYPE(pair_potential_p_type), POINTER               :: nonbonded
+      TYPE(section_vals_type), POINTER                   :: section
+      INTEGER, INTENT(IN)                                :: start
+
+      CHARACTER(LEN=default_string_length)               :: allegro_file_name, unit_cell, &
+                                                            unit_coords, unit_energy, unit_forces
+      CHARACTER(LEN=default_string_length), &
+         DIMENSION(:), POINTER                           :: atm_names
+      INTEGER                                            :: isec, jsec, n_items
+
+      n_items = 1
+      isec = 1
+      n_items = isec*n_items
+      CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
+      CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=allegro_file_name)
+      CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
+      CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
+      CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
+      CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
+
+      DO isec = 1, SIZE(atm_names)
+         DO jsec = isec, SIZE(atm_names)
+            nonbonded%pot(start + n_items)%pot%type = allegro_type
+            nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
+            nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
+            CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
+            CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
+            nonbonded%pot(start + n_items)%pot%set(1)%allegro%allegro_file_name = discover_file(allegro_file_name)
+            nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_coords = unit_coords
+            nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_forces = unit_forces
+            nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_energy = unit_energy
+            nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_cell = unit_cell
+            CALL read_allegro_data(nonbonded%pot(start + n_items)%pot%set(1)%allegro)
+            nonbonded%pot(start + n_items)%pot%rcutsq = nonbonded%pot(start + n_items)%pot%set(1)%allegro%rcutsq
+            n_items = n_items + 1
+         END DO
+      END DO
+
+   END SUBROUTINE read_allegro_section
+
 ! **************************************************************************************************
 !> \brief Reads the LJ section
 !> \param nonbonded ...
@@ -2338,6 +2399,37 @@ CONTAINS
       CALL timestop(handle)
    END SUBROUTINE read_nequip_data
 
+! **************************************************************************************************
+!> \brief reads ALLEGRO potential from .pth file
+!> \param allegro ...
+! **************************************************************************************************
+   SUBROUTINE read_allegro_data(allegro)
+      TYPE(allegro_pot_type), POINTER                    :: allegro
+
+      CHARACTER(len=*), PARAMETER                        :: routineN = 'read_allegro_data'
+
+      CHARACTER(LEN=default_path_length)                 :: cutoff_str
+      INTEGER                                            :: handle
+
+      CALL timeset(routineN, handle)
+
+      allegro%allegro_version = torch_model_read_metadata(allegro%allegro_file_name, "nequip_version")
+      cutoff_str = torch_model_read_metadata(allegro%allegro_file_name, "r_max")
+      READ (cutoff_str, *) allegro%rcutsq
+      allegro%rcutsq = cp_unit_to_cp2k(allegro%rcutsq, allegro%unit_coords)
+      allegro%rcutsq = allegro%rcutsq*allegro%rcutsq
+      allegro%unit_coords_val = 1.0_dp
+      allegro%unit_coords_val = cp_unit_to_cp2k(allegro%unit_coords_val, allegro%unit_coords)
+      allegro%unit_forces_val = 1.0_dp
+      allegro%unit_forces_val = cp_unit_to_cp2k(allegro%unit_forces_val, allegro%unit_forces)
+      allegro%unit_energy_val = 1.0_dp
+      allegro%unit_energy_val = cp_unit_to_cp2k(allegro%unit_energy_val, allegro%unit_energy)
+      allegro%unit_cell_val = 1.0_dp
+      allegro%unit_cell_val = cp_unit_to_cp2k(allegro%unit_cell_val, allegro%unit_cell)
+
+      CALL timestop(handle)
+   END SUBROUTINE read_allegro_data
+
 ! **************************************************************************************************
 !> \brief reads TABPOT potential from file
 !> \param tab ...
diff --git a/src/input_cp2k_mm.F b/src/input_cp2k_mm.F
index 5f17304991..3a2fa068c6 100644
--- a/src/input_cp2k_mm.F
+++ b/src/input_cp2k_mm.F
@@ -16,7 +16,7 @@
 MODULE input_cp2k_mm
    USE bibliography,                    ONLY: &
         Batzner2022, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Foiles1986, Mitchell1993, &
-        QUIP_ref, Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000
+        Musaelian2023, QUIP_ref, Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000
    USE cp_output_handling,              ONLY: cp_print_key_section_create,&
                                               debug_print_level,&
                                               high_print_level,&
@@ -1174,6 +1174,10 @@ CONTAINS
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
+      CALL create_ALLEGRO_section(subsection)
+      CALL section_add_subsection(section, subsection)
+      CALL section_release(subsection)
+
       CALL create_Goodwin_section(subsection)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
@@ -1467,9 +1471,8 @@ CONTAINS
 
       CPASSERT(.NOT. ASSOCIATED(section))
       CALL section_create(section, __LOCATION__, name="NEQUIP", &
-                          description="This section specifies the input parameters for NEQUIP potential type. "// &
-                          "neural network potentials "// &
-                          "to achieve correlated-wavefunction-like accuracy. "// &
+                          description="This section specifies the input parameters for NEQUIP potential type "// &
+                          "based on equivariant neural networks with message passing. "// &
                           "Requires linking with libtorch library from <a href=""https://pytorch.org/cppdocs/installing.html"" "// &
                           "target=""_blank"">https://pytorch.org/cppdocs/installing.html</a> .", &
                           citations=(/Batzner2022/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
@@ -1517,6 +1520,67 @@ CONTAINS
 
    END SUBROUTINE create_NEQUIP_section
 
+! **************************************************************************************************
+!> \brief This section specifies the input parameters for ALLEGRO  potential type
+!> \param section the section to create
+!> \author teo
+! **************************************************************************************************
+   SUBROUTINE create_ALLEGRO_section(section)
+      TYPE(section_type), POINTER                        :: section
+
+      TYPE(keyword_type), POINTER                        :: keyword
+
+      CPASSERT(.NOT. ASSOCIATED(section))
+      CALL section_create(section, __LOCATION__, name="ALLEGRO", &
+                          description="This section specifies the input parameters for ALLEGRO potential type "// &
+                          "based on equivariant neural network potentials. "// &
+                          "Requires linking with libtorch library from <a href=""https://pytorch.org/cppdocs/installing.html"" "// &
+                          "target=""_blank"">https://pytorch.org/cppdocs/installing.html</a> .", &
+                          citations=(/Musaelian2023/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
+
+      NULLIFY (keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
+                          description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
+                          "Provide a list of each element.", &
+                          usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
+                          n_var=-1)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
+                          variants=(/"PARMFILE"/), &
+                          description="Specifies the filename that contains the ALLEGRO model.", &
+                          usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
+                          description="Units of coordinates in the ALLEGRO model.pth file.", &
+                          usage="UNIT angstrom", default_c_val="angstrom")
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
+                          description="Units of energy in the ALLEGRO model.pth file.", &
+                          usage="UNIT hartree", default_c_val="hartree")
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
+                          description="Units of the forces in the ALLEGRO model.pth file.", &
+                          usage="UNIT hartree/bohr", default_c_val="hartree/bohr")
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
+                          description="Units of the cell vectors in the ALLEGRO model.pth file.", &
+                          usage="UNIT angstrom", default_c_val="angstrom")
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
+   END SUBROUTINE create_ALLEGRO_section
+
 ! **************************************************************************************************
 !> \brief This section specifies the input parameters for Lennard-Jones potential type
 !> \param section the section to create
diff --git a/src/manybody_allegro.F b/src/manybody_allegro.F
new file mode 100644
index 0000000000..131624e910
--- /dev/null
+++ b/src/manybody_allegro.F
@@ -0,0 +1,469 @@
+!--------------------------------------------------------------------------------------------------!
+!   CP2K: A general program to perform molecular dynamics simulations                              !
+!   Copyright 2000-2023 CP2K developers group <https://cp2k.org>                                   !
+!                                                                                                  !
+!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
+!--------------------------------------------------------------------------------------------------!
+
+! **************************************************************************************************
+!> \par History
+!>      allegro implementation
+!> \author Gabriele Tocci
+! **************************************************************************************************
+MODULE manybody_allegro
+
+   USE atomic_kind_types,               ONLY: atomic_kind_type
+   USE cell_types,                      ONLY: cell_type
+   USE fist_neighbor_list_types,        ONLY: fist_neighbor_type,&
+                                              neighbor_kind_pairs_type
+   USE fist_nonbond_env_types,          ONLY: allegro_data_type,&
+                                              fist_nonbond_env_get,&
+                                              fist_nonbond_env_set,&
+                                              fist_nonbond_env_type,&
+                                              pos_type
+   USE kinds,                           ONLY: dp,&
+                                              int_8,&
+                                              sp
+   USE pair_potential_types,            ONLY: allegro_pot_type,&
+                                              allegro_type,&
+                                              pair_potential_pp_type,&
+                                              pair_potential_single_type
+   USE particle_types,                  ONLY: particle_type
+   USE torch_api,                       ONLY: torch_dict_create,&
+                                              torch_dict_get,&
+                                              torch_dict_insert,&
+                                              torch_dict_release,&
+                                              torch_dict_type,&
+                                              torch_model_eval,&
+                                              torch_model_load
+   USE util,                            ONLY: sort
+#include "./base/base_uses.f90"
+
+   IMPLICIT NONE
+
+   PRIVATE
+   PUBLIC :: setup_allegro_arrays, destroy_allegro_arrays, &
+             allegro_energy_store_force_virial, allegro_add_force_virial
+   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'manybody_allegro'
+
+CONTAINS
+
+! **************************************************************************************************
+!> \brief ...
+!> \param nonbonded ...
+!> \param potparm ...
+!> \param glob_loc_list ...
+!> \param glob_cell_v ...
+!> \param glob_loc_list_a ...
+!> \param unique_list_a ...
+!> \param cell ...
+!> \par History
+!>      Implementation of the allegro potential - [gtocci] 2023
+!> \author Gabriele Tocci - University of Zurich
+! **************************************************************************************************
+   SUBROUTINE setup_allegro_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, &
+                                   unique_list_a, cell)
+      TYPE(fist_neighbor_type), POINTER                  :: nonbonded
+      TYPE(pair_potential_pp_type), POINTER              :: potparm
+      INTEGER, DIMENSION(:, :), POINTER                  :: glob_loc_list
+      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: glob_cell_v
+      INTEGER, DIMENSION(:), POINTER                     :: glob_loc_list_a, unique_list_a
+      TYPE(cell_type), POINTER                           :: cell
+
+      CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_allegro_arrays'
+
+      INTEGER                                            :: handle, i, iend, igrp, ikind, ilist, &
+                                                            ipair, istart, jkind, nkinds, nlocal, &
+                                                            npairs, npairs_tot
+      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: temp_unique_list_a, work_list, work_list2
+      INTEGER, DIMENSION(:, :), POINTER                  :: list
+      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: rwork_list
+      REAL(KIND=dp), DIMENSION(3)                        :: cell_v, cvi
+      TYPE(neighbor_kind_pairs_type), POINTER            :: neighbor_kind_pair
+      TYPE(pair_potential_single_type), POINTER          :: pot
+
+      CPASSERT(.NOT. ASSOCIATED(glob_loc_list))
+      CPASSERT(.NOT. ASSOCIATED(glob_loc_list_a))
+      CPASSERT(.NOT. ASSOCIATED(unique_list_a))
+      CPASSERT(.NOT. ASSOCIATED(glob_cell_v))
+      CALL timeset(routineN, handle)
+      npairs_tot = 0
+      nkinds = SIZE(potparm%pot, 1)
+      DO ilist = 1, nonbonded%nlists
+         neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
+         npairs = neighbor_kind_pair%npairs
+         IF (npairs == 0) CYCLE
+         Kind_Group_Loop1: DO igrp = 1, neighbor_kind_pair%ngrp_kind
+            istart = neighbor_kind_pair%grp_kind_start(igrp)
+            iend = neighbor_kind_pair%grp_kind_end(igrp)
+            ikind = neighbor_kind_pair%ij_kind(1, igrp)
+            jkind = neighbor_kind_pair%ij_kind(2, igrp)
+            pot => potparm%pot(ikind, jkind)%pot
+            npairs = iend - istart + 1
+            IF (pot%no_mb) CYCLE
+            DO i = 1, SIZE(pot%type)
+               IF (pot%type(i) == allegro_type) npairs_tot = npairs_tot + npairs
+            END DO
+         END DO Kind_Group_Loop1
+      END DO
+      ALLOCATE (work_list(npairs_tot))
+      ALLOCATE (work_list2(npairs_tot))
+      ALLOCATE (glob_loc_list(2, npairs_tot))
+      ALLOCATE (glob_cell_v(3, npairs_tot))
+      ! Fill arrays with data
+      npairs_tot = 0
+      DO ilist = 1, nonbonded%nlists
+         neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
+         npairs = neighbor_kind_pair%npairs
+         IF (npairs == 0) CYCLE
+         Kind_Group_Loop2: DO igrp = 1, neighbor_kind_pair%ngrp_kind
+            istart = neighbor_kind_pair%grp_kind_start(igrp)
+            iend = neighbor_kind_pair%grp_kind_end(igrp)
+            ikind = neighbor_kind_pair%ij_kind(1, igrp)
+            jkind = neighbor_kind_pair%ij_kind(2, igrp)
+            list => neighbor_kind_pair%list
+            cvi = neighbor_kind_pair%cell_vector
+            pot => potparm%pot(ikind, jkind)%pot
+            npairs = iend - istart + 1
+            IF (pot%no_mb) CYCLE
+            cell_v = MATMUL(cell%hmat, cvi)
+            DO i = 1, SIZE(pot%type)
+               ! ALLEGRO
+               IF (pot%type(i) == allegro_type) THEN
+                  DO ipair = 1, npairs
+                     glob_loc_list(:, npairs_tot + ipair) = list(:, istart - 1 + ipair)
+                     glob_cell_v(1:3, npairs_tot + ipair) = cell_v(1:3)
+                  END DO
+                  npairs_tot = npairs_tot + npairs
+               END IF
+            END DO
+         END DO Kind_Group_Loop2
+      END DO
+      ! Order the arrays w.r.t. the first index of glob_loc_list
+      CALL sort(glob_loc_list(1, :), npairs_tot, work_list)
+      DO ipair = 1, npairs_tot
+         work_list2(ipair) = glob_loc_list(2, work_list(ipair))
+      END DO
+      glob_loc_list(2, :) = work_list2
+      DEALLOCATE (work_list2)
+      ALLOCATE (rwork_list(3, npairs_tot))
+      DO ipair = 1, npairs_tot
+         rwork_list(:, ipair) = glob_cell_v(:, work_list(ipair))
+      END DO
+      glob_cell_v = rwork_list
+      DEALLOCATE (rwork_list)
+      DEALLOCATE (work_list)
+      ALLOCATE (glob_loc_list_a(npairs_tot))
+      glob_loc_list_a = glob_loc_list(1, :)
+      ALLOCATE (temp_unique_list_a(npairs_tot))
+      nlocal = 1
+      temp_unique_list_a(1) = glob_loc_list_a(1)
+      DO ipair = 2, npairs_tot
+         IF (glob_loc_list_a(ipair - 1) /= glob_loc_list_a(ipair)) THEN
+            nlocal = nlocal + 1
+            temp_unique_list_a(nlocal) = glob_loc_list_a(ipair)
+         END IF
+      END DO
+      ALLOCATE (unique_list_a(nlocal))
+      unique_list_a(:) = temp_unique_list_a(:nlocal)
+      DEALLOCATE (temp_unique_list_a)
+      CALL timestop(handle)
+   END SUBROUTINE setup_allegro_arrays
+
+! **************************************************************************************************
+!> \brief ...
+!> \param glob_loc_list ...
+!> \param glob_cell_v ...
+!> \param glob_loc_list_a ...
+!> \param unique_list_a ...
+!> \par History
+!>      Implementation of the allegro potential - [gtocci] 2023
+!> \author Gabriele Tocci - University of Zurich
+! **************************************************************************************************
+   SUBROUTINE destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
+      INTEGER, DIMENSION(:, :), POINTER                  :: glob_loc_list
+      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: glob_cell_v
+      INTEGER, DIMENSION(:), POINTER                     :: glob_loc_list_a, unique_list_a
+
+      IF (ASSOCIATED(glob_loc_list)) THEN
+         DEALLOCATE (glob_loc_list)
+      END IF
+      IF (ASSOCIATED(glob_loc_list_a)) THEN
+         DEALLOCATE (glob_loc_list_a)
+      END IF
+      IF (ASSOCIATED(glob_cell_v)) THEN
+         DEALLOCATE (glob_cell_v)
+      END IF
+      IF (ASSOCIATED(unique_list_a)) THEN
+         DEALLOCATE (unique_list_a)
+      END IF
+
+   END SUBROUTINE destroy_allegro_arrays
+
+! **************************************************************************************************
+!> \brief ...
+!> \param nonbonded ...
+!> \param particle_set ...
+!> \param cell ...
+!> \param atomic_kind_set ...
+!> \param potparm ...
+!> \param allegro ...
+!> \param glob_loc_list_a ...
+!> \param r_last_update_pbc ...
+!> \param pot_allegro ...
+!> \param fist_nonbond_env ...
+!> \param unique_list_a ...
+!> \par History
+!>      Implementation of the allegro potential - [gtocci] 2023
+!> \author Gabriele Tocci - University of Zurich
+! **************************************************************************************************
+   SUBROUTINE allegro_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, &
+                                                potparm, allegro, glob_loc_list_a, r_last_update_pbc, &
+                                                pot_allegro, fist_nonbond_env, unique_list_a)
+
+      TYPE(fist_neighbor_type), POINTER                  :: nonbonded
+      TYPE(particle_type), POINTER                       :: particle_set(:)
+      TYPE(cell_type), POINTER                           :: cell
+      TYPE(atomic_kind_type), POINTER                    :: atomic_kind_set(:)
+      TYPE(pair_potential_pp_type), POINTER              :: potparm
+      TYPE(allegro_pot_type), POINTER                    :: allegro
+      INTEGER, DIMENSION(:), POINTER                     :: glob_loc_list_a
+      TYPE(pos_type), DIMENSION(:), POINTER              :: r_last_update_pbc
+      REAL(kind=dp)                                      :: pot_allegro
+      TYPE(fist_nonbond_env_type), POINTER               :: fist_nonbond_env
+      INTEGER, DIMENSION(:), POINTER                     :: unique_list_a
+
+      CHARACTER(LEN=*), PARAMETER :: routineN = 'allegro_energy_store_force_virial'
+
+      INTEGER :: atom_a, atom_b, handle, i, iat, iat_use, iend, ifirst, igrp, ikind, ilast, ilist, &
+         ipair, istart, iunique, jkind, junique, mpair, n_atoms, n_atoms_use, nedges, nloc_size, &
+         npairs, nunique
+      INTEGER(kind=int_8), ALLOCATABLE                   :: atom_types(:), temp_atom_types(:)
+      INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:, :)  :: edge_index, t_edge_index, temp_edge_index
+      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: work_list
+      INTEGER, DIMENSION(:, :), POINTER                  :: list, sort_list
+      LOGICAL, ALLOCATABLE                               :: use_atom(:)
+      REAL(kind=dp)                                      :: drij, lattice(3, 3), rab2_max, rij(3)
+      REAL(KIND=dp), DIMENSION(3)                        :: cell_v, cvi
+      REAL(kind=sp), ALLOCATABLE                         :: pos(:, :)
+      REAL(kind=sp), ALLOCATABLE, DIMENSION(:, :)        :: edge_cell_shifts, new_edge_cell_shifts
+      REAL(sp), DIMENSION(:, :), POINTER                 :: atomic_energy, forces
+      TYPE(allegro_data_type), POINTER                   :: allegro_data
+      TYPE(neighbor_kind_pairs_type), POINTER            :: neighbor_kind_pair
+      TYPE(pair_potential_single_type), POINTER          :: pot
+      TYPE(torch_dict_type)                              :: inputs, outputs
+
+      CALL timeset(routineN, handle)
+
+      NULLIFY (atomic_energy, forces)
+      n_atoms = SIZE(particle_set)
+      ALLOCATE (use_atom(n_atoms))
+      use_atom = .FALSE.
+
+      DO ikind = 1, SIZE(atomic_kind_set)
+      DO jkind = 1, SIZE(atomic_kind_set)
+         pot => potparm%pot(ikind, jkind)%pot
+         DO i = 1, SIZE(pot%type)
+            IF (pot%type(i) /= allegro_type) CYCLE
+            IF (.NOT. ASSOCIATED(allegro)) allegro => pot%set(i)%allegro
+            DO iat = 1, n_atoms
+               IF (particle_set(iat)%atomic_kind%kind_number == ikind .OR. &
+                   particle_set(iat)%atomic_kind%kind_number == jkind) use_atom(iat) = .TRUE.
+            END DO ! iat
+         END DO ! i
+      END DO ! jkind
+      END DO ! ikind
+      n_atoms_use = COUNT(use_atom)
+
+      ! get allegro_data to save force, virial info and to load model
+      CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
+      IF (.NOT. ASSOCIATED(allegro_data)) THEN
+         ALLOCATE (allegro_data)
+         CALL fist_nonbond_env_set(fist_nonbond_env, allegro_data=allegro_data)
+         NULLIFY (allegro_data%use_indices, allegro_data%force)
+         CALL torch_model_load(allegro_data%model, pot%set(1)%allegro%allegro_file_name)
+      END IF
+      IF (ASSOCIATED(allegro_data%force)) THEN
+         IF (SIZE(allegro_data%force, 2) /= n_atoms_use) THEN
+            DEALLOCATE (allegro_data%force, allegro_data%use_indices)
+         END IF
+      END IF
+      IF (.NOT. ASSOCIATED(allegro_data%force)) THEN
+         ALLOCATE (allegro_data%force(3, n_atoms_use))
+         ALLOCATE (allegro_data%use_indices(n_atoms_use))
+      END IF
+
+      iat_use = 0
+      DO iat = 1, n_atoms_use
+         IF (use_atom(iat)) THEN
+            iat_use = iat_use + 1
+            allegro_data%use_indices(iat_use) = iat
+         END IF
+      END DO
+
+      nedges = 0
+
+      ALLOCATE (edge_index(2, SIZE(glob_loc_list_a)))
+      ALLOCATE (edge_cell_shifts(3, SIZE(glob_loc_list_a)))
+      ALLOCATE (temp_atom_types(SIZE(glob_loc_list_a)))
+
+      DO ilist = 1, nonbonded%nlists
+         neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
+         npairs = neighbor_kind_pair%npairs
+         IF (npairs == 0) CYCLE
+         Kind_Group_Loop_Allegro: DO igrp = 1, neighbor_kind_pair%ngrp_kind
+            istart = neighbor_kind_pair%grp_kind_start(igrp)
+            iend = neighbor_kind_pair%grp_kind_end(igrp)
+            ikind = neighbor_kind_pair%ij_kind(1, igrp)
+            jkind = neighbor_kind_pair%ij_kind(2, igrp)
+            list => neighbor_kind_pair%list
+            cvi = neighbor_kind_pair%cell_vector
+            pot => potparm%pot(ikind, jkind)%pot
+            DO i = 1, SIZE(pot%type)
+               IF (pot%type(i) /= allegro_type) CYCLE
+               rab2_max = pot%set(i)%allegro%rcutsq
+               cell_v = MATMUL(cell%hmat, cvi)
+               pot => potparm%pot(ikind, jkind)%pot
+               allegro => pot%set(i)%allegro
+               npairs = iend - istart + 1
+               IF (npairs /= 0) THEN
+                  ALLOCATE (sort_list(2, npairs), work_list(npairs))
+                  sort_list = list(:, istart:iend)
+                  ! Sort the list of neighbors, this increases the efficiency for single
+                  ! potential contributions
+                  CALL sort(sort_list(1, :), npairs, work_list)
+                  DO ipair = 1, npairs
+                     work_list(ipair) = sort_list(2, work_list(ipair))
+                  END DO
+                  sort_list(2, :) = work_list
+                  ! find number of unique elements of array index 1
+                  nunique = 1
+                  DO ipair = 1, npairs - 1
+                     IF (sort_list(1, ipair + 1) /= sort_list(1, ipair)) nunique = nunique + 1
+                  END DO
+                  ipair = 1
+                  junique = sort_list(1, ipair)
+                  ifirst = 1
+                  DO iunique = 1, nunique
+                     atom_a = junique
+                     IF (glob_loc_list_a(ifirst) > atom_a) CYCLE
+                     DO mpair = ifirst, SIZE(glob_loc_list_a)
+                        IF (glob_loc_list_a(mpair) == atom_a) EXIT
+                     END DO
+                     ifirst = mpair
+                     DO mpair = ifirst, SIZE(glob_loc_list_a)
+                        IF (glob_loc_list_a(mpair) /= atom_a) EXIT
+                     END DO
+                     ilast = mpair - 1
+                     nloc_size = 0
+                     IF (ifirst /= 0) nloc_size = ilast - ifirst + 1
+                     DO WHILE (ipair <= npairs)
+                        IF (sort_list(1, ipair) /= junique) EXIT
+                        atom_b = sort_list(2, ipair)
+                        rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
+                        drij = DOT_PRODUCT(rij, rij)
+                        ipair = ipair + 1
+                        IF (drij <= rab2_max) THEN
+                           nedges = nedges + 1
+                           edge_index(:, nedges) = [atom_a - 1, atom_b - 1]
+                           edge_cell_shifts(:, nedges) = REAL(cvi, kind=sp)
+                        END IF
+                     END DO
+                     ifirst = ilast + 1
+                     IF (ipair <= npairs) junique = sort_list(1, ipair)
+                  END DO
+                  DEALLOCATE (sort_list, work_list)
+               END IF
+            END DO
+         END DO Kind_Group_Loop_Allegro
+      END DO
+
+      ALLOCATE (temp_edge_index(2, nedges))
+      temp_edge_index(:, :) = edge_index(:, :nedges)
+      ALLOCATE (new_edge_cell_shifts(3, nedges))
+      new_edge_cell_shifts(:, :) = edge_cell_shifts(:, :nedges)
+
+      ALLOCATE (t_edge_index(nedges, 2))
+
+      t_edge_index(:, :) = TRANSPOSE(temp_edge_index)
+      DEALLOCATE (temp_edge_index, edge_index)
+
+      lattice = cell%hmat/pot%set(1)%allegro%unit_cell_val
+
+      iat_use = 0
+      ALLOCATE (pos(3, n_atoms_use), atom_types(n_atoms_use))
+
+      DO iat = 1, n_atoms_use
+         IF (.NOT. use_atom(iat)) CYCLE
+         iat_use = iat_use + 1
+         atom_types(iat_use) = particle_set(iat)%atomic_kind%kind_number - 1
+         pos(:, iat) = REAL(r_last_update_pbc(iat)%r(:)/pot%set(1)%allegro%unit_coords_val, kind=sp)
+      END DO
+
+      CALL torch_dict_create(inputs)
+      CALL torch_dict_insert(inputs, "pos", pos)
+      CALL torch_dict_insert(inputs, "edge_index", t_edge_index)
+      CALL torch_dict_insert(inputs, "edge_cell_shift", new_edge_cell_shifts)
+      CALL torch_dict_insert(inputs, "cell", REAL(lattice, kind=sp))
+      CALL torch_dict_insert(inputs, "atom_types", atom_types)
+
+      CALL torch_dict_create(outputs)
+
+      CALL torch_model_eval(allegro_data%model, inputs, outputs)
+
+      CALL torch_dict_get(outputs, "atomic_energy", atomic_energy)
+      CALL torch_dict_get(outputs, "forces", forces)
+
+      allegro_data%force(:, :) = REAL(forces(:, :), kind=dp)*allegro%unit_forces_val
+
+      pot_allegro = 0.0_dp
+
+      DO iat_use = 1, SIZE(unique_list_a)
+         i = unique_list_a(iat_use)
+         pot_allegro = pot_allegro + REAL(atomic_energy(1, i), kind=dp)*allegro%unit_energy_val
+      END DO
+
+      CALL torch_dict_release(inputs)
+      CALL torch_dict_release(outputs)
+
+      DEALLOCATE (pos, t_edge_index, edge_cell_shifts, atom_types, atomic_energy)
+      DEALLOCATE (new_edge_cell_shifts)
+      DEALLOCATE (forces)
+
+      CALL timestop(handle)
+   END SUBROUTINE allegro_energy_store_force_virial
+
+! **************************************************************************************************
+!> \brief ...
+!> \param fist_nonbond_env ...
+!> \param f_nonbond ...
+!> \param pv_nonbond ...
+!> \param use_virial ...
+! **************************************************************************************************
+   SUBROUTINE allegro_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
+
+      TYPE(fist_nonbond_env_type), POINTER               :: fist_nonbond_env
+      REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT)      :: f_nonbond, pv_nonbond
+      LOGICAL, INTENT(IN)                                :: use_virial
+
+      INTEGER                                            :: iat, iat_use
+      REAL(KIND=dp), DIMENSION(3, 3)                     :: virial
+      TYPE(allegro_data_type), POINTER                   :: allegro_data
+
+      CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
+
+      IF (use_virial) THEN
+         virial = 0.0_dp
+         pv_nonbond = pv_nonbond + virial
+         CPABORT("Stress tensor for Allegro not yet implemented")
+      END IF
+
+      DO iat_use = 1, SIZE(allegro_data%use_indices)
+         iat = allegro_data%use_indices(iat_use)
+         CPASSERT(iat >= 1 .AND. iat <= SIZE(f_nonbond, 2))
+         f_nonbond(1:3, iat) = f_nonbond(1:3, iat) + allegro_data%force(1:3, iat_use)
+      END DO
+
+   END SUBROUTINE allegro_add_force_virial
+END MODULE manybody_allegro
+
diff --git a/src/manybody_nequip.F b/src/manybody_nequip.F
index 05bb827681..975e341c55 100644
--- a/src/manybody_nequip.F
+++ b/src/manybody_nequip.F
@@ -74,10 +74,10 @@ CONTAINS
       INTEGER                                            :: handle, i, iend, igrp, ikind, ilist, &
                                                             ipair, istart, jkind, nkinds, npairs, &
                                                             npairs_tot
-      INTEGER, DIMENSION(:), POINTER                     :: work_list, work_list2
+      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: work_list, work_list2
       INTEGER, DIMENSION(:, :), POINTER                  :: list
+      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: rwork_list
       REAL(KIND=dp), DIMENSION(3)                        :: cell_v, cvi
-      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: rwork_list
       TYPE(neighbor_kind_pairs_type), POINTER            :: neighbor_kind_pair
       TYPE(pair_potential_single_type), POINTER          :: pot
 
@@ -223,8 +223,7 @@ CONTAINS
       INTEGER(kind=int_8), ALLOCATABLE                   :: atom_types(:)
       INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:, :)  :: edge_index, t_edge_index, temp_edge_index
       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: displ, displ_cell, edge_count, &
-                                                            edge_count_cell
-      INTEGER, DIMENSION(:), POINTER                     :: work_list
+                                                            edge_count_cell, work_list
       INTEGER, DIMENSION(:, :), POINTER                  :: list, sort_list
       LOGICAL, ALLOCATABLE                               :: use_atom(:)
       REAL(kind=dp)                                      :: drij, lattice(3, 3), rab2_max, rij(3)
@@ -462,19 +461,8 @@ CONTAINS
       CALL fist_nonbond_env_get(fist_nonbond_env, nequip_data=nequip_data)
 
       IF (use_virial) THEN
-         virial(1, 1) = 0.0_dp; virial(1, 2) = 0.0_dp; virial(1, 3) = 0.0_dp
-         virial(2, 1) = 0.0_dp; virial(2, 2) = 0.0_dp; virial(2, 3) = 0.0_dp
-         virial(3, 1) = 0.0_dp; virial(3, 2) = 0.0_dp; virial(3, 3) = 0.0_dp
-
-         pv_nonbond(1, 1) = pv_nonbond(1, 1) + virial(1, 1)
-         pv_nonbond(1, 2) = pv_nonbond(1, 2) + virial(1, 2)
-         pv_nonbond(1, 3) = pv_nonbond(1, 3) + virial(1, 3)
-         pv_nonbond(2, 1) = pv_nonbond(2, 1) + virial(2, 1)
-         pv_nonbond(2, 2) = pv_nonbond(2, 2) + virial(2, 2)
-         pv_nonbond(3, 1) = pv_nonbond(3, 1) + virial(3, 1)
-         pv_nonbond(3, 2) = pv_nonbond(3, 2) + virial(3, 2)
-         pv_nonbond(3, 3) = pv_nonbond(3, 3) + virial(3, 3)
-
+         virial = 0.0_dp
+         pv_nonbond = pv_nonbond + virial
          CPABORT("Stress tensor for NequIP not yet implemented")
       END IF
 
diff --git a/src/manybody_potential.F b/src/manybody_potential.F
index 151a6da157..56a8cebbef 100644
--- a/src/manybody_potential.F
+++ b/src/manybody_potential.F
@@ -26,6 +26,10 @@ MODULE manybody_potential
                                               pos_type
    USE input_section_types,             ONLY: section_vals_type
    USE kinds,                           ONLY: dp
+   USE manybody_allegro,                ONLY: allegro_add_force_virial,&
+                                              allegro_energy_store_force_virial,&
+                                              destroy_allegro_arrays,&
+                                              setup_allegro_arrays
    USE manybody_eam,                    ONLY: get_force_eam
    USE manybody_gal,                    ONLY: destroy_gal_arrays,&
                                               gal_energy,&
@@ -53,9 +57,10 @@ MODULE manybody_potential
                                               tersoff_forces
    USE message_passing,                 ONLY: mp_para_env_type
    USE pair_potential_types,            ONLY: &
-        ea_type, eam_pot_type, gal21_pot_type, gal21_type, gal_pot_type, gal_type, &
-        nequip_pot_type, nequip_type, pair_potential_pp_type, pair_potential_single_type, &
-        quip_type, siepmann_pot_type, siepmann_type, tersoff_pot_type, tersoff_type
+        allegro_pot_type, allegro_type, ea_type, eam_pot_type, gal21_pot_type, gal21_type, &
+        gal_pot_type, gal_type, nequip_pot_type, nequip_type, pair_potential_pp_type, &
+        pair_potential_single_type, quip_type, siepmann_pot_type, siepmann_type, tersoff_pot_type, &
+        tersoff_type
    USE particle_types,                  ONLY: particle_type
    USE util,                            ONLY: sort
 #include "./base/base_uses.f90"
@@ -100,15 +105,18 @@ CONTAINS
       INTEGER :: atom_a, atom_b, handle, i, iend, ifirst, igrp, ikind, ilast, ilist, indexa, &
          ipair, iparticle, iparticle_local, istart, iunique, jkind, junique, mpair, nkinds, &
          nloc_size, npairs, nparticle, nparticle_local, nr_h3O, nr_o, nr_oh, nunique
-      INTEGER, DIMENSION(:), POINTER                     :: glob_loc_list_a, work_list
+      INTEGER, DIMENSION(:), POINTER                     :: glob_loc_list_a, unique_list_a, work_list
       INTEGER, DIMENSION(:, :), POINTER                  :: glob_loc_list, list, sort_list
-      LOGICAL                                            :: any_gal, any_gal21, any_nequip, &
-                                                            any_quip, any_siepmann, any_tersoff
-      REAL(KIND=dp)                                      :: drij, embed, pot_loc, pot_nequip, &
-                                                            pot_quip, qr, rab2_max, rij(3)
+      LOGICAL                                            :: any_allegro, any_gal, any_gal21, &
+                                                            any_nequip, any_quip, any_siepmann, &
+                                                            any_tersoff
+      REAL(KIND=dp)                                      :: drij, embed, pot_allegro, pot_loc, &
+                                                            pot_nequip, pot_quip, qr, rab2_max, &
+                                                            rij(3)
       REAL(KIND=dp), DIMENSION(3)                        :: cell_v, cvi
       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: glob_cell_v
       REAL(KIND=dp), POINTER                             :: fembed(:)
+      TYPE(allegro_pot_type), POINTER                    :: allegro
       TYPE(eam_pot_type), POINTER                        :: eam
       TYPE(eam_type), DIMENSION(:), POINTER              :: eam_data
       TYPE(fist_neighbor_type), POINTER                  :: nonbonded
@@ -129,6 +137,7 @@ CONTAINS
       any_gal21 = .FALSE.
       any_quip = .FALSE.
       any_nequip = .FALSE.
+      any_allegro = .FALSE.
       CALL timeset(routineN, handle)
       CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, &
                                 potparm=potparm, eam_data=eam_data)
@@ -173,6 +182,7 @@ CONTAINS
             any_tersoff = any_tersoff .OR. ANY(pot%type == tersoff_type)
             any_quip = any_quip .OR. ANY(pot%type == quip_type)
             any_nequip = any_nequip .OR. ANY(pot%type == nequip_type)
+            any_allegro = any_allegro .OR. ANY(pot%type == allegro_type)
             any_siepmann = any_siepmann .OR. ANY(pot%type == siepmann_type)
             any_gal = any_gal .OR. ANY(pot%type == gal_type)
             any_gal21 = any_gal21 .OR. ANY(pot%type == gal21_type)
@@ -195,6 +205,17 @@ CONTAINS
          pot_manybody = pot_manybody + pot_nequip
          CALL destroy_nequip_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a)
       END IF
+      ! ALLEGRO
+      IF (any_allegro) THEN
+         NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
+         CALL setup_allegro_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, &
+                                   unique_list_a, cell)
+         CALL allegro_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, potparm, &
+                                                allegro, glob_loc_list_a, r_last_update_pbc, pot_allegro, &
+                                                fist_nonbond_env, unique_list_a)
+         pot_manybody = pot_manybody + pot_allegro
+         CALL destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
+      END IF
       ! TERSOFF
       IF (any_tersoff) THEN
          NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a)
@@ -555,8 +576,9 @@ CONTAINS
       INTEGER, ALLOCATABLE, DIMENSION(:, :)              :: eam_kinds_index
       INTEGER, DIMENSION(:), POINTER                     :: glob_loc_list_a, work_list
       INTEGER, DIMENSION(:, :), POINTER                  :: glob_loc_list, list, sort_list
-      LOGICAL                                            :: any_gal, any_gal21, any_nequip, &
-                                                            any_quip, any_siepmann, any_tersoff
+      LOGICAL                                            :: any_allegro, any_gal, any_gal21, &
+                                                            any_nequip, any_quip, any_siepmann, &
+                                                            any_tersoff
       REAL(KIND=dp) :: f_eam, fac, fr(3), ptens11, ptens12, ptens13, ptens21, ptens22, ptens23, &
          ptens31, ptens32, ptens33, rab(3), rab2, rab2_max, rtmp(3)
       REAL(KIND=dp), DIMENSION(3)                        :: cell_v, cvi
@@ -576,6 +598,7 @@ CONTAINS
       any_tersoff = .FALSE.
       any_quip = .FALSE.
       any_nequip = .FALSE.
+      any_allegro = .FALSE.
       any_siepmann = .FALSE.
       any_gal = .FALSE.
       any_gal21 = .FALSE.
@@ -634,6 +657,7 @@ CONTAINS
             any_gal = any_gal .OR. ANY(pot%type == gal_type)
             any_gal21 = any_gal21 .OR. ANY(pot%type == gal21_type)
             any_nequip = any_nequip .OR. ANY(pot%type == nequip_type)
+            any_allegro = any_allegro .OR. ANY(pot%type == allegro_type)
             i = eam_kinds_index(ikind, jkind)
             IF (i == -1) CYCLE
             ! EAM
@@ -1006,6 +1030,11 @@ CONTAINS
          CALL nequip_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
       END IF
 
+      ! ALLEGRO
+      IF (any_allegro) THEN
+         CALL allegro_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
+      END IF
+
       IF (use_virial) THEN
          pv_nonbond(1, 1) = pv_nonbond(1, 1) + ptens11
          pv_nonbond(1, 2) = pv_nonbond(1, 2) + ptens12
diff --git a/src/pair_potential.F b/src/pair_potential.F
index ca0f6e8215..9f107a8fa9 100644
--- a/src/pair_potential.F
+++ b/src/pair_potential.F
@@ -29,10 +29,10 @@ MODULE pair_potential
                                               default_string_length,&
                                               dp
    USE pair_potential_types,            ONLY: &
-        b4_type, bm_type, compare_pot, ea_type, ft_type, ftd_type, gal21_type, gal_type, gp_type, &
-        gw_type, ip_type, list_pot, lj_charmm_type, lj_type, multi_type, nequip_type, nn_type, &
-        pair_potential_pp_type, pair_potential_single_type, potential_single_allocation, &
-        quip_type, siepmann_type, tab_type, tersoff_type, wl_type
+        allegro_type, b4_type, bm_type, compare_pot, ea_type, ft_type, ftd_type, gal21_type, &
+        gal_type, gp_type, gw_type, ip_type, list_pot, lj_charmm_type, lj_type, multi_type, &
+        nequip_type, nn_type, pair_potential_pp_type, pair_potential_single_type, &
+        potential_single_allocation, quip_type, siepmann_type, tab_type, tersoff_type, wl_type
    USE pair_potential_util,             ONLY: ener_pot,&
                                               ener_zbl,&
                                               zbl_matching_polinomial
@@ -186,7 +186,7 @@ CONTAINS
             DO k = 1, SIZE(pot%type)
                SELECT CASE (pot%type(k))
                CASE (lj_type, lj_charmm_type, wl_type, gw_type, ft_type, ftd_type, ip_type, &
-                     b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, tab_type)
+                     b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, allegro_type, tab_type)
                   pot%no_pp = .FALSE.
                CASE (tersoff_type)
                   pot%no_mb = .FALSE.
@@ -204,7 +204,7 @@ CONTAINS
                END SELECT
                ! Special case for EAM
                SELECT CASE (pot%type(k))
-               CASE (ea_type, quip_type, nequip_type)
+               CASE (ea_type, quip_type, nequip_type, allegro_type)
                   pot%no_mb = .FALSE.
                END SELECT
             END DO
@@ -608,6 +608,8 @@ CONTAINS
             nvar = 1 + nvar
          CASE (nequip_type)
             nvar = 1 + nvar
+         CASE (allegro_type)
+            nvar = 1 + nvar
          CASE (ft_type)
             nvar = 4 + nvar
          CASE (ftd_type)
@@ -691,6 +693,9 @@ CONTAINS
                      CASE (nequip_type)
                         pot_par(nk, 1) = str2id( &
                                          TRIM(potparm%pot(i, j)%pot%set(1)%nequip%nequip_file_name))
+                     CASE (allegro_type)
+                        pot_par(nk, 1) = str2id( &
+                                         TRIM(potparm%pot(i, j)%pot%set(1)%allegro%allegro_file_name))
                      CASE (ft_type)
                         pot_par(nk, 1) = potparm%pot(i, j)%pot%set(1)%ft%A
                         pot_par(nk, 2) = potparm%pot(i, j)%pot%set(1)%ft%B
diff --git a/src/pair_potential_types.F b/src/pair_potential_types.F
index 99ff9ab1a0..8f6667f9b5 100644
--- a/src/pair_potential_types.F
+++ b/src/pair_potential_types.F
@@ -50,10 +50,11 @@ MODULE pair_potential_types
                                  gal_type = 14, &
                                  quip_type = 15, &
                                  nequip_type = 16, &
-                                 gal21_type = 17, &
-                                 tab_type = 18
+                                 allegro_type = 17, &
+                                 gal21_type = 18, &
+                                 tab_type = 19
 
-   INTEGER, PUBLIC, PARAMETER, DIMENSION(19) :: list_pot = (/nn_type, &
+   INTEGER, PUBLIC, PARAMETER, DIMENSION(20) :: list_pot = (/nn_type, &
                                                              lj_type, &
                                                              lj_charmm_type, &
                                                              ft_type, &
@@ -70,6 +71,7 @@ MODULE pair_potential_types
                                                              gal_type, &
                                                              quip_type, &
                                                              nequip_type, &
+                                                             allegro_type, &
                                                              gal21_type, &
                                                              tab_type/)
 
@@ -105,6 +107,7 @@ MODULE pair_potential_types
              eam_pot_type, &
              quip_pot_type, &
              nequip_pot_type, &
+             allegro_pot_type, &
              tersoff_pot_type, &
              siepmann_pot_type, &
              gal_pot_type, &
@@ -178,12 +181,24 @@ MODULE pair_potential_types
 
 ! **************************************************************************************************
    TYPE nequip_pot_type
-      CHARACTER(LEN=default_path_length)     :: nequip_file_name, nequip_version, unit_coords, &
-                                                unit_forces, unit_energy, unit_cell
-      REAL(KIND=dp)                          :: rcutsq, unit_coords_val, unit_forces_val, &
-                                                unit_energy_val, unit_cell_val
+      CHARACTER(LEN=default_path_length)     :: nequip_file_name = 'NULL', nequip_version = 'NULL', &
+                                                unit_coords = 'NULL', unit_forces = 'NULL', &
+                                                unit_energy = 'NULL', unit_cell = 'NULL'
+      REAL(KIND=dp)                          :: rcutsq = 0.0_dp, unit_coords_val = 0.0_dp, &
+                                                unit_forces_val = 0.0_dp, unit_energy_val = 0.0_dp, &
+                                                unit_cell_val = 0.0_dp
    END TYPE nequip_pot_type
 
+! **************************************************************************************************
+   TYPE allegro_pot_type
+      CHARACTER(LEN=default_path_length)     :: allegro_file_name = 'NULL', unit_cell = 'NULL', &
+                                                allegro_version = 'NULL', unit_coords = 'NULL', &
+                                                unit_forces = 'NULL', unit_energy = 'NULL'
+      REAL(KIND=dp)                          :: rcutsq = 0.0_dp, unit_coords_val = 0.0_dp, &
+                                                unit_forces_val = 0.0_dp, unit_cell_val = 0.0_dp, &
+                                                unit_energy_val = 0.0_dp
+   END TYPE allegro_pot_type
+
 ! **************************************************************************************************
    TYPE buck4ran_pot_type
       REAL(KIND=dp) :: a
@@ -337,6 +352,7 @@ MODULE pair_potential_types
       TYPE(eam_pot_type), POINTER :: eam
       TYPE(quip_pot_type), POINTER :: quip
       TYPE(nequip_pot_type), POINTER :: nequip
+      TYPE(allegro_pot_type), POINTER :: allegro
       TYPE(buck4ran_pot_type), POINTER :: buck4r
       TYPE(buckmorse_pot_type), POINTER :: buckmo
       TYPE(tersoff_pot_type), POINTER :: tersoff
@@ -454,6 +470,12 @@ CONTAINS
                 (pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
                 (pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy) .AND. &
                 (pot1%set(i)%nequip%unit_cell == pot2%set(i)%nequip%unit_cell)) mycompare = .TRUE.
+         CASE (allegro_type)
+            IF ((pot1%set(i)%allegro%allegro_file_name == pot2%set(i)%allegro%allegro_file_name) .AND. &
+                (pot1%set(i)%allegro%unit_coords == pot2%set(i)%allegro%unit_coords) .AND. &
+                (pot1%set(i)%allegro%unit_forces == pot2%set(i)%allegro%unit_forces) .AND. &
+                (pot1%set(i)%allegro%unit_energy == pot2%set(i)%allegro%unit_energy) .AND. &
+                (pot1%set(i)%allegro%unit_cell == pot2%set(i)%allegro%unit_cell)) mycompare = .TRUE.
          CASE (ft_type)
             IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
                 (pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
@@ -591,6 +613,7 @@ CONTAINS
                   potparm%set(i)%eam, &
                   potparm%set(i)%quip, &
                   potparm%set(i)%nequip, &
+                  potparm%set(i)%allegro, &
                   potparm%set(i)%buck4r, &
                   potparm%set(i)%buckmo, &
                   potparm%set(i)%tersoff, &
@@ -635,6 +658,7 @@ CONTAINS
          CALL pair_potential_eam_clean(potparm%set(i)%eam)
          CALL pair_potential_quip_clean(potparm%set(i)%quip)
          CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
+         CALL pair_potential_allegro_clean(potparm%set(i)%allegro)
          CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
          CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
          CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
@@ -691,6 +715,7 @@ CONTAINS
          CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
          CALL pair_potential_quip_copy(potparm_source%set(i)%quip, potparm_dest%set(i)%quip)
          CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
+         CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro)
          CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
          CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
          CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
@@ -740,6 +765,7 @@ CONTAINS
                     (ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
                     (ASSOCIATED(potparm_dest%set(1)%quip)) .OR. &
                     (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
+                    (ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. &
                     (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
                     (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
                     (ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
@@ -791,6 +817,7 @@ CONTAINS
             CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
             CALL pair_potential_quip_copy(potparm_tmp%set(i)%quip, potparm_dest%set(i)%quip)
             CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
+            CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro)
             CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
             CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
             CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
@@ -826,6 +853,7 @@ CONTAINS
          CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
          CALL pair_potential_quip_copy(potparm_source%set(j)%quip, potparm_dest%set(i)%quip)
          CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
+         CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro)
          CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
          CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
          CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
@@ -863,6 +891,7 @@ CONTAINS
          CALL pair_potential_eam_release(potparm%set(i)%eam)
          CALL pair_potential_quip_release(potparm%set(i)%quip)
          CALL pair_potential_nequip_release(potparm%set(i)%nequip)
+         CALL pair_potential_allegro_release(potparm%set(i)%allegro)
          CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
          CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
          CALL pair_potential_gp_release(potparm%set(i)%gp)
@@ -1037,6 +1066,7 @@ CONTAINS
 !> \param eam ...
 !> \param quip ...
 !> \param nequip ...
+!> \param allegro ...
 !> \param bmhft ...
 !> \param bmhftd ...
 !> \param ipbv ...
@@ -1050,19 +1080,17 @@ CONTAINS
 !> \param tab ...
 !> \author Teodoro Laino [Teo] 11.2005
 ! **************************************************************************************************
-   SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, &
-                                        goodwin, eam, quip, nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, &
-                                        siepmann, gal, gal21, tab)
+   SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
+                                        quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, &
+                                        gp, tersoff, siepmann, gal, gal21, tab)
       TYPE(pair_potential_p_type), POINTER               :: p
       INTEGER, INTENT(IN)                                :: lb1_new, ub1_new
-      LOGICAL, INTENT(IN), OPTIONAL                      :: lj, lj_charmm, williams, goodwin, eam, &
-                                                            quip, nequip, bmhft, bmhftd, ipbv, &
-                                                            buck4r, buckmo, gp, tersoff, siepmann, &
-                                                            gal, gal21, tab
+      LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, quip, nequip, &
+         allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab
 
       INTEGER                                            :: i, ipot, lb1_old, std_dim, ub1_old
-      LOGICAL :: check, lbmhft, lbmhftd, lbuck4r, lbuckmo, leam, lgal, lgal21, lgoodwin, lgp, &
-         lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, lwilliams
+      LOGICAL :: check, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, leam, lgal, lgal21, lgoodwin, &
+         lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, lwilliams
       TYPE(pair_potential_p_type), POINTER               :: work
 
       NULLIFY (work)
@@ -1074,6 +1102,7 @@ CONTAINS
       leam = .FALSE.; IF (PRESENT(eam)) leam = eam
       lquip = .FALSE.; IF (PRESENT(quip)) lquip = quip
       lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
+      lallegro = .FALSE.; IF (PRESENT(allegro)) lallegro = allegro
       lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
       lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
       lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
@@ -1088,78 +1117,85 @@ CONTAINS
 
       IF (llj) THEN
          ipot = lj_type
-         check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+         check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (llj_charmm) THEN
          ipot = lj_charmm_type
-         check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+         check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lwilliams) THEN
          ipot = wl_type
-         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lgoodwin) THEN
          ipot = gw_type
-         check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+         check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (leam) THEN
          ipot = ea_type
-         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lbmhft &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lallegro &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lquip) THEN
          ipot = quip_type
-         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lbmhft &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lnequip) THEN
          ipot = nequip_type
-         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lbmhft &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lallegro &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+                        .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
+         CPASSERT(check)
+      END IF
+      IF (lallegro) THEN
+         ipot = allegro_type
+         check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
+                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lbmhft) THEN
          ipot = ft_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+                        .OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lbmhftd) THEN
          ipot = ftd_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+                        .OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lipbv) THEN
          ipot = ip_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lbuck4r) THEN
          ipot = b4_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
@@ -1173,43 +1209,43 @@ CONTAINS
       IF (ltersoff) THEN
          ipot = tersoff_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
                         .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lsiepmann) THEN
          ipot = siepmann_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
                         .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lgal) THEN
          ipot = gal_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
                         .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lgal21) THEN
          ipot = gal21_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
                         .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab)
          CPASSERT(check)
       END IF
       IF (lgp) THEN
          ipot = gp_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
                         .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab)
          CPASSERT(check)
       END IF
       IF (ltab) THEN
          ipot = tab_type
          check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
-                        .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 .OR. lbuckmo &
-                        .OR. ltersoff .OR. lsiepmann .OR. lgal)
+                        .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
+                        .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal)
          CPASSERT(check)
       END IF
 
@@ -1253,6 +1289,8 @@ CONTAINS
             CALL pair_potential_quip_create(p%pot(i)%pot%set(std_dim)%quip)
          CASE (nequip_type)
             CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
+         CASE (allegro_type)
+            CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro)
          CASE (ft_type)
             CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
          CASE (ftd_type)
@@ -1716,28 +1754,24 @@ CONTAINS
          DEALLOCATE (quip)
       END IF
    END SUBROUTINE pair_potential_quip_release
+
 ! **************************************************************************************************
 !> \brief Creates the NEQUIP potential type
 !> \param nequip ...
-!> \author Teodoro Laino [teo] 11.2005
+!> \author Gabriele Tocci 2023
 ! **************************************************************************************************
    SUBROUTINE pair_potential_nequip_create(nequip)
       TYPE(nequip_pot_type), POINTER                     :: nequip
 
       CPASSERT(.NOT. ASSOCIATED(nequip))
       ALLOCATE (nequip)
-      nequip%nequip_file_name = ""
-      nequip%unit_coords = ""
-      nequip%unit_forces = ""
-      nequip%unit_energy = ""
-      nequip%unit_cell = ""
    END SUBROUTINE pair_potential_nequip_create
 
 ! **************************************************************************************************
 !> \brief Copy two NEQUIP potential type
 !> \param nequip_source ...
 !> \param nequip_dest ...
-!> \author Teodoro Laino [teo] 11.2005
+!> \author Gabriele Tocci 2023
 ! **************************************************************************************************
    SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
       TYPE(nequip_pot_type), POINTER                     :: nequip_source, nequip_dest
@@ -1745,47 +1779,27 @@ CONTAINS
       IF (.NOT. ASSOCIATED(nequip_source)) RETURN
       IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
       CALL pair_potential_nequip_create(nequip_dest)
-      nequip_dest%nequip_file_name = nequip_source%nequip_file_name
-      nequip_dest%nequip_version = nequip_source%nequip_version
-      nequip_dest%rcutsq = nequip_source%rcutsq
-      nequip_dest%unit_coords = nequip_source%unit_coords
-      nequip_dest%unit_coords_val = nequip_source%unit_coords_val
-      nequip_dest%unit_forces = nequip_source%unit_forces
-      nequip_dest%unit_forces_val = nequip_source%unit_forces_val
-      nequip_dest%unit_energy = nequip_source%unit_energy
-      nequip_dest%unit_energy_val = nequip_source%unit_energy_val
-      nequip_dest%unit_cell = nequip_source%unit_cell
-      nequip_dest%unit_cell_val = nequip_source%unit_cell_val
+      nequip_dest = nequip_source
 
    END SUBROUTINE pair_potential_nequip_copy
 
 ! **************************************************************************************************
 !> \brief Creates the NEQUIP potential type
 !> \param nequip ...
-!> \author Teodoro Laino [teo] 11.2005
+!> \author Gabriele Tocci 2023
 ! **************************************************************************************************
    SUBROUTINE pair_potential_nequip_clean(nequip)
       TYPE(nequip_pot_type), POINTER                     :: nequip
 
       IF (.NOT. ASSOCIATED(nequip)) RETURN
-      nequip%nequip_file_name = 'NULL'
-      nequip%nequip_version = 'NULL'
-      nequip%rcutsq = 0.0_dp
-      nequip%unit_energy_val = 0.0_dp
-      nequip%unit_coords_val = 0.0_dp
-      nequip%unit_forces_val = 0.0_dp
-      nequip%unit_cell_val = 0.0_dp
-      nequip%unit_coords = 'NULL'
-      nequip%unit_forces = 'NULL'
-      nequip%unit_energy = 'NULL'
-      nequip%unit_cell = 'NULL'
+      nequip = nequip_pot_type()
 
    END SUBROUTINE pair_potential_nequip_clean
 
 ! **************************************************************************************************
 !> \brief Destroys the NEQUIP potential type
 !> \param nequip ...
-!> \author Teodoro Laino [teo] 11.2005
+!> \author Gabriele Tocci 2023
 ! **************************************************************************************************
    SUBROUTINE pair_potential_nequip_release(nequip)
       TYPE(nequip_pot_type), POINTER                     :: nequip
@@ -1795,6 +1809,59 @@ CONTAINS
       END IF
    END SUBROUTINE pair_potential_nequip_release
 
+! **************************************************************************************************
+!> \brief Creates the ALLEGRO potential type
+!> \param allegro ...
+!> \author Gabriele Tocci 2023
+! **************************************************************************************************
+   SUBROUTINE pair_potential_allegro_create(allegro)
+      TYPE(allegro_pot_type), POINTER                    :: allegro
+
+      CPASSERT(.NOT. ASSOCIATED(allegro))
+      ALLOCATE (allegro)
+   END SUBROUTINE pair_potential_allegro_create
+
+! **************************************************************************************************
+!> \brief Copy two ALLEGRO potential type
+!> \param allegro_source ...
+!> \param allegro_dest ...
+!> \author Gabriele Tocci 2023
+! **************************************************************************************************
+   SUBROUTINE pair_potential_allegro_copy(allegro_source, allegro_dest)
+      TYPE(allegro_pot_type), POINTER                    :: allegro_source, allegro_dest
+
+      IF (.NOT. ASSOCIATED(allegro_source)) RETURN
+      IF (ASSOCIATED(allegro_dest)) CALL pair_potential_allegro_release(allegro_dest)
+      CALL pair_potential_allegro_create(allegro_dest)
+      allegro_dest = allegro_source
+   END SUBROUTINE pair_potential_allegro_copy
+
+! **************************************************************************************************
+!> \brief Creates the ALLEGRO potential type
+!> \param allegro ...
+!> \author Gabriele Tocci 2023
+! **************************************************************************************************
+   SUBROUTINE pair_potential_allegro_clean(allegro)
+      TYPE(allegro_pot_type), POINTER                    :: allegro
+
+      IF (.NOT. ASSOCIATED(allegro)) RETURN
+      allegro = allegro_pot_type()
+
+   END SUBROUTINE pair_potential_allegro_clean
+
+! **************************************************************************************************
+!> \brief Destroys the ALLEGRO potential type
+!> \param allegro ...
+!> \author Gabriele Tocci 2023
+! **************************************************************************************************
+   SUBROUTINE pair_potential_allegro_release(allegro)
+      TYPE(allegro_pot_type), POINTER                    :: allegro
+
+      IF (ASSOCIATED(allegro)) THEN
+         DEALLOCATE (allegro)
+      END IF
+   END SUBROUTINE pair_potential_allegro_release
+
 ! **************************************************************************************************
 !> \brief Creates the BMHFT (TOSI-FUMI) potential type
 !> \param ft ...
diff --git a/tests/Fist/regtest-allegro/Allegro_si_MD.inp b/tests/Fist/regtest-allegro/Allegro_si_MD.inp
new file mode 100644
index 0000000000..08c76a5f1a
--- /dev/null
+++ b/tests/Fist/regtest-allegro/Allegro_si_MD.inp
@@ -0,0 +1,64 @@
+&GLOBAL
+  PROJECT Si
+  RUN_TYPE MD
+&END GLOBAL
+&FORCE_EVAL
+  &PRINT
+   &FORCES
+   &END
+  &END
+  METHOD FIST
+  &MM
+    &FORCEFIELD
+      &NONBONDED
+      &ALLEGRO
+        ATOMS Si
+        PARM_FILE_NAME Allegro/si-deployed.pth
+        UNIT_COORDS angstrom
+        UNIT_ENERGY eV
+        UNIT_FORCES eV*angstrom^-1
+      &END ALLEGRO 
+      &END NONBONDED
+    &END FORCEFIELD
+    &POISSON
+      &EWALD
+        EWALD_TYPE none
+      &END EWALD
+    &END POISSON
+  &END MM
+  &SUBSYS
+    &CELL
+      ABC 10.861999859992501 10.861999859992501 10.861999859992501
+#      MULTIPLE_UNIT_CELL 4 4 4
+    &END CELL
+  &TOPOLOGY 
+    COORD_FILE_FORMAT XYZ
+    COORD_FILE_NAME si_input.xyz
+#   MULTIPLE_UNIT_CELL 4 4 4
+  &END
+  &END SUBSYS
+&END FORCE_EVAL
+
+&MOTION
+  &MD
+    ENSEMBLE NVT
+    STEPS 0
+    TIMESTEP 1
+    TEMPERATURE 300.0
+    &THERMOSTAT
+       REGION GLOBAL
+       TYPE CSVR
+       &CSVR
+         TIMECON 100.
+       &END
+    &END
+  &END MD
+  &PRINT
+   &FORCES
+    &EACH
+     MD 1
+    &END
+    UNIT eV*angstrom^-1
+   &END
+  &END
+&END MOTION
diff --git a/tests/Fist/regtest-allegro/TEST_FILES b/tests/Fist/regtest-allegro/TEST_FILES
new file mode 100644
index 0000000000..976b4818c7
--- /dev/null
+++ b/tests/Fist/regtest-allegro/TEST_FILES
@@ -0,0 +1,3 @@
+# Test of Allegro using libtorch https://pytorch.org/cppdocs/installing.html
+Allegro_si_MD.inp                                       11    1.0E-14        -305.899211744308900
+#EOF
diff --git a/tests/Fist/regtest-allegro/si_input.xyz b/tests/Fist/regtest-allegro/si_input.xyz
new file mode 100644
index 0000000000..0913097829
--- /dev/null
+++ b/tests/Fist/regtest-allegro/si_input.xyz
@@ -0,0 +1,66 @@
+64
+
+Si       0.10000000       0.00000000       0.00000000
+Si       0.10000000       2.71549996       2.71549996
+Si       2.71549996       2.71549996       0.00000000
+Si       2.71549996       0.00000000       2.71549996
+Si       4.07324995       1.35774998       4.07324995
+Si       1.35774998       1.35774998       1.35774998
+Si       1.35774998       4.07324995       4.07324995
+Si       4.07324995       4.07324995       1.35774998
+Si       0.00000000       0.00000000       5.43099993
+Si       0.00000000       2.71549996       8.14649989
+Si       2.71549996       2.71549996       5.43099993
+Si       2.71549996       0.00000000       8.14649989
+Si       4.07324995       1.35774998       9.50424988
+Si       1.35774998       1.35774998       6.78874991
+Si       1.35774998       4.07324995       9.50424988
+Si       4.07324995       4.07324995       6.78874991
+Si       0.00000000       5.43099993       0.00000000
+Si       0.00000000       8.14649989       2.71549996
+Si       2.71549996       8.14649989       0.00000000
+Si       2.71549996       5.43099993       2.71549996
+Si       4.07324995       6.78874991       4.07324995
+Si       1.35774998       6.78874991       1.35774998
+Si       1.35774998       9.50424988       4.07324995
+Si       4.07324995       9.50424988       1.35774998
+Si       0.00000000       5.43099993       5.43099993
+Si       0.00000000       8.14649989       8.14649989
+Si       2.71549996       8.14649989       5.43099993
+Si       2.71549996       5.43099993       8.14649989
+Si       4.07324995       6.78874991       9.50424988
+Si       1.35774998       6.78874991       6.78874991
+Si       1.35774998       9.50424988       9.50424988
+Si       4.07324995       9.50424988       6.78874991
+Si       5.43099993       0.00000000       0.00000000
+Si       5.43099993       2.71549996       2.71549996
+Si       8.14649989       2.71549996       0.00000000
+Si       8.14649989       0.00000000       2.71549996
+Si       9.50424988       1.35774998       4.07324995
+Si       6.78874991       1.35774998       1.35774998
+Si       6.78874991       4.07324995       4.07324995
+Si       9.50424988       4.07324995       1.35774998
+Si       5.43099993       0.00000000       5.43099993
+Si       5.43099993       2.71549996       8.14649989
+Si       8.14649989       2.71549996       5.43099993
+Si       8.14649989       0.00000000       8.14649989
+Si       9.50424988       1.35774998       9.50424988
+Si       6.78874991       1.35774998       6.78874991
+Si       6.78874991       4.07324995       9.50424988
+Si       9.50424988       4.07324995       6.78874991
+Si       5.43099993       5.43099993       0.00000000
+Si       5.43099993       8.14649989       2.71549996
+Si       8.14649989       8.14649989       0.00000000
+Si       8.14649989       5.43099993       2.71549996
+Si       9.50424988       6.78874991       4.07324995
+Si       6.78874991       6.78874991       1.35774998
+Si       6.78874991       9.50424988       4.07324995
+Si       9.50424988       9.50424988       1.35774998
+Si       5.43099993       5.43099993       5.43099993
+Si       5.43099993       8.14649989       8.14649989
+Si       8.14649989       8.14649989       5.43099993
+Si       8.14649989       5.43099993       8.14649989
+Si       9.50424988       6.78874991       9.50424988
+Si       6.78874991       6.78874991       6.78874991
+Si       6.78874991       9.50424988       9.50424988
+Si       9.60424988       9.50424988       6.78874991
diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS
index 3d1d3b941f..ad34d63c0b 100644
--- a/tests/TEST_DIRS
+++ b/tests/TEST_DIRS
@@ -338,6 +338,7 @@ Fist/regtest-spgr                                           spglib
 Fist/regtest-plumed2                                        plumed2
 Fist/regtest-quip                                           quip
 Fist/regtest-nequip                                         libtorch
+Fist/regtest-allegro                                        libtorch
 Fist/regtest-16
 DFTB/regtest-vdw
 QS/regtest-tddfpt-force-gapw
diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh
index 829f97228c..218ab6d837 100755
--- a/tools/toolchain/install_cp2k_toolchain.sh
+++ b/tools/toolchain/install_cp2k_toolchain.sh
@@ -220,7 +220,7 @@ The --with-PKG options follow the rules:
                           Default = install
   --with-libvori          Enable libvori for the Voronoi integration (and the BQB compressed trajectory format)
                           Default = install
-  --with-libtorch         Enable libtorch the machine learning framework needed for NequIP.
+  --with-libtorch         Enable libtorch the machine learning framework needed for NequIP and Allegro
                           Default = no
 
 FURTHER INSTRUCTIONS
@@ -305,7 +305,7 @@ with_spfft="__DONTUSE__"
 with_spla="__DONTUSE__"
 with_cosma="__INSTALL__"
 with_libvori="__INSTALL__"
-with_libtorch="__DONTUSE__"
+with_libtorch="__INSTALL__"
 # for MPI, we try to detect system MPI variant
 if (command -v mpiexec > /dev/null 2>&1); then
   # check if we are dealing with openmpi, mpich or intelmpi