GauXC: Split regtests and add slow tests suppression (#5465)

tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml

@@ -0,0 +1,2 @@
+"H2_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]
+"NH3_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]

tests/QS/regtest-gauxc-api/TEST_FILES.toml

@@ -0,0 +1,7 @@
+"1H2_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163125608332391}]
+"1H2_GAUXC_PBE.inp"            = [{matcher="E_total", tol=1e-10, ref=-1.163121772046629}]
+"1H2_ONEDFT_PBE.inp"           = [{matcher="E_total", tol=1e-10, ref=-1.163121899608445}]
+"NH3_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9,  ref=-11.722432805445091}]
+"NH3_ONEDFT_PBE.inp"           = [{matcher="E_total", tol=1e-9,  ref=-11.722558568119791}]
+"OH_ONEDFT_PBE_UKS.inp"       = [{matcher="E_total", tol=5e-6,  ref=-16.541584062034670}]
+"CH4_DIMER_GAUXC_PBE_D3.inp"   = [{matcher="M033", tol=1e-14, ref=-0.00355123783846}]

tests/QS/regtest-gauxc-cdft/TEST_FILES.toml

@@ -0,0 +1,11 @@
+"H2_PBE_CDFT_REFERENCE.inp"    = [{matcher="E_total", tol=1e-9, ref=-1.157232743213941},
+                                  {matcher="M071", tol=1e-8, ref=0.197625731046}]
+"H2_ONEDFT_PBE_CDFT.inp"       = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094},
+                                  {matcher="M071", tol=1e-8, ref=0.197624070585}]
+"H2_SKALA_CDFT.inp"            = [{matcher="M071", tol=1e-3, ref=0.216557647288}]
+"H2_GAPW_SKALA_CDFT.inp"       = [{matcher="M071", tol=1e-3, ref=0.217417757774}]
+"H2_PBE_CDFT_CI_REFERENCE.inp" = [{matcher="M073", tol=1e-8, ref=345.364329058819},
+                                  {matcher="M077", tol=1e-8, ref=-1.16295181842678}]
+"H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325437357859},
+                                       {matcher="M077", tol=1e-8, ref=-1.16294823026735}]
+"H2_SKALA_CDFT_CI.inp"         = [{matcher="M077", tol=5e-8, ref=-1.39020335005227}]

tests/QS/regtest-gauxc-gapw-ae-kp/TEST_FILES.toml

@@ -0,0 +1,3 @@
+"H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}]
+"H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}]
+"H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}]

tests/QS/regtest-gauxc-gapw-base/TEST_FILES.toml

@@ -0,0 +1,3 @@
+"H2_GAPW_SKALA_ENERGY.inp"     = [{matcher="E_total", tol=1e-8,  ref=-0.974637831482592}]
+"H2_GAPW_SKALA_GTH_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.970732754767575}]
+"H2_NATIVE_SKALA_GAPW_AE_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9938198742}]

tests/QS/regtest-gauxc-gapw-ecp/TEST_FILES.toml

@@ -0,0 +1,8 @@
+"HCl_GAPW_SKALA_ECP_ENERGY.inp" = [{matcher="E_total", tol=5e-6, ref=-15.464581508021762}]
+"HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.45263701}]
+"HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36078871}]
+"HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36291913}]
+"H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=6e-1, ref=0.0}]
+"HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
+"HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
+"HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]

tests/QS/regtest-gauxc-gapw-gth-kp/TEST_FILES.toml

@@ -0,0 +1,3 @@
+"H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
+"H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
+"H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]

tests/QS/regtest-gauxc-gapw-gth/TEST_FILES.toml

@@ -0,0 +1,8 @@
+"H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833172}]
+"H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833169}]
+"H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
+                                             {matcher="M072", tol=1e-4, ref=5.37252718E-05},
+                                             {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}]
+"H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9698629747}]
+"H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=2e-1, ref=0.0}]
+"H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=2e-1, ref=0.0}]

tests/QS/regtest-gauxc-gpw-coords/TEST_FILES.toml

@@ -0,0 +1,29 @@
+"AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}]
+"AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34351783},
+                                          {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
+                                          {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
+                                          {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
+"AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34353534},
+                                           {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
+                                           {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
+                                           {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
+"AR4_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-84.33964136},
+                                      {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
+                                      {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
+                                      {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
+"H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.190128057784435}]
+"H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6,  ref=-17.06737256},
+                                           {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097},
+                                           {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}]
+"H2O_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-17.05945064},
+                                      {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.99991280288},
+                                      {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
+                                      {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}]
+"OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=5e-7, ref=-16.519258379915687}]
+"OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6,  ref=-16.4080654},
+                                              {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590},
+                                              {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}]
+"OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-16.40556672},
+                                         {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00000009205},
+                                         {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00000001315},
+                                         {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}]

tests/QS/regtest-gauxc-gpw-kp/TEST_FILES.toml

@@ -0,0 +1,3 @@
+"H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}]
+"H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}]
+"H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}]

tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml

@@ -0,0 +1,14 @@
+"H2_NATIVE_SKALA_GPW_FORCE.inp" = [{matcher="M072", tol=1e-4, ref=5.37282178E-05}]
+"H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-3, ref=0.0}]
+"H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=1e-3, ref=0.0}]
+"H2_NATIVE_SKALA_GPW_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}]
+"H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}]
+"H2_NATIVE_SKALA_GPW_SMOOTH.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
+                                    {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=2.00000875882},
+                                    {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
+                                    {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=431.893413318}]
+"H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
+                                          {matcher="M072", tol=1e-4, ref=5.37252718E-05}]
+"H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
+                                           {matcher="M072", tol=1e-4, ref=5.37252718E-05},
+                                           {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}]

tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml

@@ -0,0 +1,19 @@
+"H2_NATIVE_SKALA_GPW.inp"      = [{matcher="E_total", tol=5e-6, ref=-0.9767095946}]
+"H2O_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.200873708850686}]
+"H2O_NATIVE_SKALA_GPW.inp"     = [{matcher="E_total", tol=5e-6,  ref=-17.06733788},
+                                  {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097},
+                                  {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}]
+"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=5e-6, ref=-16.524536848018680}]
+"OH_NATIVE_SKALA_GPW_UKS.inp"  = [{matcher="E_total", tol=5e-6,  ref=-16.4080654},
+                                  {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590},
+                                  {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}]
+"AR4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}]
+"AR4_NATIVE_SKALA_GPW.inp"     = [{matcher="E_total", tol=5e-6, ref=-84.34351783},
+                                  {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
+                                  {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
+                                  {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
+"NE4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-139.361323676360371}]
+"NE4_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-139.3772191},
+                              {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9973083474},
+                              {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
+                              {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=574.850133126}]

tests/QS/regtest-gauxc-gpw-nlcc/TEST_FILES.toml

@@ -0,0 +1 @@
+"H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp" = [{matcher="E_total", tol=5e-4, ref=-18.01482954}]

tests/QS/regtest-gauxc-skala/TEST_FILES.toml

@@ -0,0 +1,2 @@
+"H2_SKALA_ENERGY.inp"          = [{matcher="E_total", tol=1e-8,  ref=-0.979366068078563}]
+"H2_SKALA_ENERGY_CHUNKED.inp"  = [{matcher="E_total", tol=1e-8,  ref=-0.979366068078563}]

tests/QS/regtest-gauxc/TEST_FILES.toml

@@ -1,113 +0,0 @@
-"1H2_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163125608332391}]
-"1H2_GAUXC_PBE.inp"            = [{matcher="E_total", tol=1e-10, ref=-1.163121772046629}]
-"1H2_ONEDFT_PBE.inp"           = [{matcher="E_total", tol=1e-10, ref=-1.163121899608445}]
-"H2_SKALA_ENERGY.inp"          = [{matcher="E_total", tol=1e-8,  ref=-0.979366068078563}]
-"H2_SKALA_ENERGY_CHUNKED.inp"  = [{matcher="E_total", tol=1e-8,  ref=-0.979366068078563}]
-"H2_NATIVE_SKALA_GPW.inp"      = [{matcher="E_total", tol=5e-6, ref=-0.9767095946}]
-"H2_NATIVE_SKALA_GPW_SMOOTH.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
-                                    {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=2.00000875882},
-                                    {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
-                                    {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=431.893413318}]
-"H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
-                                          {matcher="M072", tol=1e-4, ref=5.37252718E-05}]
-"H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
-                                           {matcher="M072", tol=1e-4, ref=5.37252718E-05},
-                                           {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}]
-"H2_NATIVE_SKALA_GPW_FORCE.inp" = [{matcher="M072", tol=1e-4, ref=5.37282178E-05}]
-"H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-3, ref=0.0}]
-"H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=1e-3, ref=0.0}]
-"H2_NATIVE_SKALA_GPW_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}]
-"H2_NATIVE_SKALA_GAPW_AE_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9938198742}]
-"H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
-                                             {matcher="M072", tol=1e-4, ref=5.37252718E-05},
-                                             {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}]
-"H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833172}]
-"H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}]
-"H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833169}]
-"H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9698629747}]
-"HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.45263701}]
-"HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36078871}]
-"HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36291913}]
-"H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp" = [{matcher="E_total", tol=5e-4, ref=-18.01482954}]
-"H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=2e-1, ref=0.0}]
-"H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=2e-1, ref=0.0}]
-"H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=6e-1, ref=0.0}]
-"H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}]
-"H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}]
-"H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}]
-"H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}]
-"H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}]
-"H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}]
-"H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
-"H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
-"H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
-"HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
-"HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
-"HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
-"H2O_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.200873708850686}]
-"H2O_NATIVE_SKALA_GPW.inp"     = [{matcher="E_total", tol=5e-6,  ref=-17.06733788},
-                                  {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097},
-                                  {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}]
-"H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6,  ref=-17.06737256},
-                                           {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097},
-                                           {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}]
-"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=5e-6, ref=-16.524536848018680}]
-"OH_NATIVE_SKALA_GPW_UKS.inp"  = [{matcher="E_total", tol=5e-6,  ref=-16.4080654},
-                                  {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590},
-                                  {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}]
-"OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6,  ref=-16.4080654},
-                                              {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590},
-                                              {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}]
-"AR4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}]
-"AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}]
-"NE4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-139.361323676360371}]
-"NE4_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-139.3772191},
-                              {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9973083474},
-                              {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
-                              {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=574.850133126}]
-"AR4_NATIVE_SKALA_GPW.inp"     = [{matcher="E_total", tol=5e-6, ref=-84.34351783},
-                                  {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
-                                  {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
-                                  {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
-"AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34353534},
-                                           {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
-                                           {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
-                                           {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
-"AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34351783},
-                                          {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
-                                          {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
-                                          {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
-"AR4_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-84.33964136},
-                                      {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584},
-                                      {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
-                                      {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}]
-"H2O_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-17.05945064},
-                                      {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.99991280288},
-                                      {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0},
-                                      {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}]
-"H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.190128057784435}]
-"OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=5e-7, ref=-16.519258379915687}]
-"OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-16.40556672},
-                                         {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00000009205},
-                                         {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00000001315},
-                                         {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}]
-"H2_GAPW_SKALA_ENERGY.inp"     = [{matcher="E_total", tol=1e-8,  ref=-0.974637831482592}]
-"H2_SKALA_CDFT.inp"            = [{matcher="M071", tol=1e-3, ref=0.216557647288}]
-"H2_GAPW_SKALA_CDFT.inp"       = [{matcher="M071", tol=1e-3, ref=0.217417757774}]
-"H2_SKALA_CDFT_CI.inp"         = [{matcher="M077", tol=5e-8, ref=-1.39020335005227}]
-"H2_PBE_CDFT_REFERENCE.inp"    = [{matcher="E_total", tol=1e-9, ref=-1.157232743213941},
-                                  {matcher="M071", tol=1e-8, ref=0.197625731046}]
-"H2_ONEDFT_PBE_CDFT.inp"       = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094},
-                                  {matcher="M071", tol=1e-8, ref=0.197624070585}]
-"H2_PBE_CDFT_CI_REFERENCE.inp" = [{matcher="M073", tol=1e-8, ref=345.364329058819},
-                                  {matcher="M077", tol=1e-8, ref=-1.16295181842678}]
-"H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325437357859},
-                                       {matcher="M077", tol=1e-8, ref=-1.16294823026735}]
-"OH_ONEDFT_PBE_UKS.inp"       = [{matcher="E_total", tol=5e-6,  ref=-16.541584062034670}]
-"H2_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]
-"H2_GAPW_SKALA_GTH_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.970732754767575}]
-"NH3_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9,  ref=-11.722432805445091}]
-"NH3_ONEDFT_PBE.inp"           = [{matcher="E_total", tol=1e-9,  ref=-11.722558568119791}]
-"NH3_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]
-"HCl_GAPW_SKALA_ECP_ENERGY.inp" = [{matcher="E_total", tol=5e-6, ref=-15.464581508021762}]
-"CH4_DIMER_GAUXC_PBE_D3.inp"   = [{matcher="M033", tol=1e-14, ref=-0.00355123783846}]

tests/SLOW_TESTS_SUPPRESSIONS

@@ -94,5 +94,9 @@ QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp
 QS/regtest-tddfpt-force-gapw/h2o_t08.inp
 QS/regtest-smeagol-1/au-2x2x3-bulk.inp
 QS/regtest-smeagol-2/au-1x1x4-bulk.inp
+QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp
+QS/regtest-gauxc-gpw-mech/H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp
+QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp
+QS/regtest-gauxc-gapw-ecp/H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp
 
 #EOF

tests/TEST_DIRS

@@ -135,7 +135,20 @@ QS/regtest-ot-2
 Fist/regtest-5
 QS/regtest-kp-hfx-ri-2                                      libint libxc !ifx
 QS/regtest-xc
-QS/regtest-gauxc                                            gauxc
+QS/regtest-gauxc-api                                        gauxc
+QS/regtest-gauxc-api-debug                                  gauxc
+QS/regtest-gauxc-cdft                                       gauxc
+QS/regtest-gauxc-skala                                      gauxc
+QS/regtest-gauxc-gpw-mol                                    gauxc
+QS/regtest-gauxc-gpw-nlcc                                   gauxc
+QS/regtest-gauxc-gpw-coords                                 gauxc
+QS/regtest-gauxc-gpw-mech                                   gauxc
+QS/regtest-gauxc-gpw-kp                                     gauxc
+QS/regtest-gauxc-gapw-base                                  gauxc
+QS/regtest-gauxc-gapw-ae-kp                                 gauxc
+QS/regtest-gauxc-gapw-gth                                   gauxc
+QS/regtest-gauxc-gapw-gth-kp                                gauxc
+QS/regtest-gauxc-gapw-ecp                                   gauxc
 QS/regtest-gauxc-cuda                                       gauxc_cuda
 SE/regtest-3-2
 QS/regtest-almo-2