Toolchain: Upgrade to DeePMD 3.0.1 and switch to PyTorch backend

src/deepmd_wrapper.F

@@ -15,13 +15,16 @@
 ! **************************************************************************************************
 
 MODULE deepmd_wrapper
-   USE ISO_C_BINDING,                   ONLY: C_CHAR,&
+   USE ISO_C_BINDING,                   ONLY: C_ASSOCIATED,&
+                                              C_CHAR,&
                                               C_DOUBLE,&
+                                              C_F_POINTER,&
                                               C_INT,&
                                               C_NULL_CHAR,&
                                               C_NULL_PTR,&
                                               C_PTR
-   USE kinds,                           ONLY: dp
+   USE kinds,                           ONLY: default_string_length,&
+                                              dp
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -41,12 +44,16 @@ CONTAINS
 !> \return Pointer to the DP model.
 ! **************************************************************************************************
    FUNCTION deepmd_model_load(filename) RESULT(model)
-      CHARACTER(len=*), INTENT(INOUT)                    :: filename
+      CHARACTER(len=*), INTENT(IN)                       :: filename
       TYPE(deepmd_model_type)                            :: model
 
       CHARACTER(LEN=*), PARAMETER                        :: routineN = 'deepmd_model_load'
 
-      INTEGER                                            :: handle
+      CHARACTER(LEN=1, KIND=C_CHAR), DIMENSION(:), &
+         POINTER                                         :: error_f_ptr
+      CHARACTER(LEN=default_string_length)               :: error_str
+      INTEGER                                            :: handle, i
+      TYPE(C_PTR)                                        :: error_c_ptr
       INTERFACE
          FUNCTION NewDeepPot(filename) BIND(C, name="DP_NewDeepPot")
             IMPORT :: C_PTR, C_CHAR
@@ -54,15 +61,39 @@ CONTAINS
             TYPE(C_PTR)                                        :: NewDeepPot
          END FUNCTION
       END INTERFACE
+      INTERFACE
+         FUNCTION DeepPotCheckOK(model) BIND(C, name="DP_DeepPotCheckOK")
+            IMPORT :: C_PTR
+            TYPE(C_PTR), VALUE                        :: model
+            TYPE(C_PTR)                               :: DeepPotCheckOK
+         END FUNCTION DeepPotCheckOK
+      END INTERFACE
 
       CALL timeset(routineN, handle)
 
 #if defined(__DEEPMD)
+      CPASSERT(.NOT. C_ASSOCIATED(model%c_ptr))
       model%c_ptr = NewDeepPot(filename=TRIM(filename)//C_NULL_CHAR)
+      CPASSERT(C_ASSOCIATED(model%c_ptr))
+
+      ! Check for errors.
+      error_c_ptr = DeepPotCheckOK(model%c_ptr)
+      CPASSERT(C_ASSOCIATED(error_c_ptr))
+      CALL C_F_POINTER(error_c_ptr, error_f_ptr, shape=(/default_string_length/))
+      error_str = ""
+      DO i = 1, default_string_length
+         IF (error_f_ptr(i) == C_NULL_CHAR) EXIT
+         error_str(i:i) = error_f_ptr(i)
+      END DO
+      IF (LEN_TRIM(error_str) > 0) CPABORT(TRIM(error_str))
 #else
       CPABORT("CP2K was compiled without libdeepmd_c library.")
       MARK_USED(filename)
       MARK_USED(model)
+      MARK_USED(i)
+      MARK_USED(error_str)
+      MARK_USED(error_c_ptr)
+      MARK_USED(error_f_ptr)
 #endif
 
       CALL timestop(handle)
@@ -117,6 +148,7 @@ CONTAINS
       CALL timeset(routineN, handle)
 
 #if defined(__DEEPMD)
+      CPASSERT(C_ASSOCIATED(model%c_ptr))
       CALL DeepPotCompute(model=model%c_ptr, &
                           natom=natom, &
                           coord=coord, &
@@ -151,7 +183,28 @@ CONTAINS
    SUBROUTINE deepmd_model_release(model)
       TYPE(deepmd_model_type)                            :: model
 
+      CHARACTER(LEN=*), PARAMETER :: routineN = 'deepmd_model_release'
+
+      INTEGER                                            :: handle
+      INTERFACE
+         SUBROUTINE DeleteDeepPot(model) BIND(C, name="DP_DeleteDeepPot")
+            IMPORT :: C_PTR
+            TYPE(C_PTR), VALUE                                 :: model
+         END SUBROUTINE DeleteDeepPot
+      END INTERFACE
+
+      CALL timeset(routineN, handle)
+
+#if defined(__DEEPMD)
+      CPASSERT(C_ASSOCIATED(model%c_ptr))
+      CALL DeleteDeepPot(model%c_ptr)
       model%c_ptr = C_NULL_PTR
+#else
+      CPABORT("CP2K was compiled without libdeepmd_c library.")
+      MARK_USED(model)
+#endif
+
+      CALL timestop(handle)
    END SUBROUTINE deepmd_model_release
 
 END MODULE deepmd_wrapper

tests/Fist/regtest-deepmd/TEST_FILES

@@ -1,2 +1,2 @@
 # Test of DeePMD using libdeepmd_c https://docs.deepmodeling.com/projects/deepmd/en/master/install/install-from-c-library.html
-DeePMD_W.inp                                        11    1.0E-6        -3.760691212989066
+deepmd_water.inp                                        11    1.0E-6        -17.266752586704772

tests/Fist/regtest-deepmd/deepmd_water.inp

@@ -1,5 +1,5 @@
 &GLOBAL
-  PROJECT W
+  PROJECT deepmd_water
   RUN_TYPE ENERGY_FORCE
   &PRINT DEBUG
   &END PRINT
@@ -11,9 +11,10 @@
     &FORCEFIELD
       &NONBONDED
         &DEEPMD
-          ATOMS W
-          ATOMS_DEEPMD_TYPE 0
-          POT_FILE_NAME DeePMD/W.pb
+          ATOMS O H
+          ATOMS_DEEPMD_TYPE 0 1
+          ! Copied from https://github.com/deepmodeling/deepmd-kit/blob/r3.0/examples/water/dpa2/frozen_model.pth
+          POT_FILE_NAME DeePMD/water_dpa2.pth
         &END DEEPMD
       &END NONBONDED
     &END FORCEFIELD
@@ -29,17 +30,12 @@
   &END PRINT
   &SUBSYS
     &CELL
-      ABC 5.06227038 5.06227038 5.06227038
+      ABC 10.0 10.0 10.0
     &END CELL
     &COORD
-      W  1.2656  0.0000  2.5311
-      W  3.7967  0.0000  2.5311
-      W  0.0000  2.5311  1.2656
-      W  0.0000  2.5311  3.7967
-      W  2.5311  3.7967  0.0000
-      W  2.5311  1.2656  0.0000
-      W  0.0000  0.0000  0.0000
-      W  2.5311  2.5311  2.5311
+      O    8.973310    7.488240    7.183015
+      H    8.017530    7.477070    7.328865
+      H    9.347810    7.444760    8.067115
     &END COORD
     &TOPOLOGY
     &END TOPOLOGY

tools/toolchain/install_cp2k_toolchain.sh

@@ -836,6 +836,10 @@ if [ "${with_plumed}" = "__INSTALL__" ]; then
   [ "${with_fftw}" = "__DONTUSE__" ] && with_fftw="__INSTALL__"
 fi
 
+if [ "${with_deepmd}" = "__INSTALL__" ]; then
+  [ "${with_libtorch}" = "__DONTUSE__" ] && with_libtorch="__INSTALL__"
+fi
+
 # ------------------------------------------------------------------------
 # Preliminaries
 # ------------------------------------------------------------------------

tools/toolchain/scripts/stage6/install_deepmd.sh

@@ -6,9 +6,9 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-deepmd_ver="2.2.7"
-deepmd_pkg="libdeepmd_c-${deepmd_ver}.tar.gz"
-deepmd_sha256="605bbb0c3bcc847ecbfe7326bac9ff4cac5690accc8083122e3735290bb923ae"
+deepmd_ver="3.0.1"
+deepmd_pkg="deepmd-kit-${deepmd_ver}.tar.gz"
+deepmd_sha256="e842edbc2714bc948ce708c411e5fed751e67c88d5c493c2978f11c849027dca"
 
 # shellcheck source=/dev/null
 source "${SCRIPT_DIR}"/common_vars.sh
@@ -28,7 +28,7 @@ cd "${BUILDDIR}"
 case "$with_deepmd" in
   __INSTALL__)
     echo "==================== Installing DeePMD ===================="
-    pkg_install_dir="${INSTALLDIR}/libdeepmd_c-${deepmd_ver}"
+    pkg_install_dir="${INSTALLDIR}/deepmd-kit-${deepmd_ver}"
     install_lock_file="${pkg_install_dir}/install_successful"
     deepmd_root="${pkg_install_dir}"
     if verify_checksums "${install_lock_file}"; then
@@ -39,10 +39,22 @@ case "$with_deepmd" in
       else
         download_pkg_from_cp2k_org "${deepmd_sha256}" "${deepmd_pkg}"
       fi
-      [ -d libdeepmd_c ] && rm -rf libdeepmd_c
+      [ -d deepmd-kit-${deepmd_ver} ] && rm -rf deepmd-kit-${deepmd_ver}
       echo "Installing from scratch into ${pkg_install_dir}"
       tar -xzf ${deepmd_pkg}
-      mv libdeepmd_c ${pkg_install_dir}
+      cd deepmd-kit-${deepmd_ver}/source
+      # Workaround for https://github.com/deepmodeling/deepmd-kit/issues/4569
+      sed -i /CXX_STANDARD/d CMakeLists.txt
+      mkdir build
+      cd build
+      cmake \
+        -DENABLE_PYTORCH=TRUE \
+        -DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
+        -DCMAKE_CXX_STANDARD=17 \
+        -DCMAKE_CXX_STANDARD_REQUIRED=TRUE \
+        .. > cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log
+      make -j deepmd_c > make.log 2>&1 || tail -n ${LOG_LINES} make.log
+      make install > install.log 2>&1 || tail -n ${LOG_LINES} install.log
       write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage6/$(basename ${SCRIPT_NAME})"
     fi
     DEEPMD_DFLAGS="-D__DEEPMD"