reduced models & removed water-bulk-dp.inp energy and water-gra-film-…

…sp.inp regtests
hfp · Jun 5, 2024 · 292c190 · 292c190
1 parent b5c07b1
commit 292c190
Show file tree

Hide file tree

Showing 11 changed files with 10 additions and 428 deletions.
diff --git a/data/Allegro/gra-water-deployed-neq060sp.pth b/data/Allegro/gra-water-deployed-neq060sp.pth
diff --git a/data/Allegro/si-deployed-neq060dp.pth b/data/Allegro/si-deployed-neq060dp.pth
diff --git a/data/NequIP/water-deployed-neq060dp.pth b/data/NequIP/water-deployed-neq060dp.pth
diff --git a/data/NequIP/water-deployed-neq060sp.pth b/data/NequIP/water-deployed-neq060sp.pth
diff --git a/src/nequip_unittest.F b/src/nequip_unittest.F
@@ -186,8 +186,7 @@ PROGRAM nequip_unittest
    DO iatom = 1, natoms
       WRITE (*, *) forces(:, iatom)*angstrom/evolt
    END DO
-
-   CPASSERT(ABS(-14985.6299_dp - REAL(total_energy(1, 1), kind=dp)) < 2e-3_dp)
+   CPASSERT(ABS(-14985.4443_dp - REAL(total_energy(1, 1), kind=dp)) < 2e-3_dp)
 
    CALL torch_dict_release(inputs)
    CALL torch_dict_release(outputs)

diff --git a/tests/Fist/regtest-allegro/Si-dp.inp b/tests/Fist/regtest-allegro/Si-dp.inp
@@ -47,18 +47,13 @@
       &END EWALD
     &END POISSON
   &END MM
-  &PRINT
-    &FORCES
-    &END FORCES
-  &END PRINT
   &SUBSYS
     &CELL
       ABC 10.861999859992501 10.861999859992501 10.861999859992501
       #      MULTIPLE_UNIT_CELL 4 4 4
     &END CELL
     &TOPOLOGY
       COORD_FILE_FORMAT XYZ
-      #   coordinates must be ordered by atomic number
       COORD_FILE_NAME Si.xyz
       #   MULTIPLE_UNIT_CELL 4 4 4
     &END TOPOLOGY

diff --git a/tests/Fist/regtest-allegro/TEST_FILES b/tests/Fist/regtest-allegro/TEST_FILES
@@ -1,5 +1,4 @@
 # Test of Allegro using libtorch https://pytorch.org/cppdocs/installing.html
-Si-dp.inp                                       11    1.0E-12         -305.901401121683080
-water-gra-film-sp.inp                           11    1.0E-6         -2073.192819118499756
-water-bulk-sp.inp                               11    1.0E-6          -558.065488338470459
+Si-dp.inp                                       11    1.0E-12        -305.905681109061788 
+water-bulk-sp.inp                               11    1.0E-6         -556.070399189654040
 #EOF
diff --git a/tests/Fist/regtest-allegro/water-bulk-sp.inp b/tests/Fist/regtest-allegro/water-bulk-sp.inp
@@ -27,7 +27,7 @@
           ATOMS H O
           PARM_FILE_NAME Allegro/gra-water-deployed-neq060sp.pth
           UNIT_COORDS angstrom
-          UNIT_ENERGY Hartree
+          UNIT_ENERGY eV
           UNIT_FORCES eV*angstrom^-1
         &END ALLEGRO
       &END NONBONDED
@@ -50,4 +50,8 @@
       COORD_FILE_NAME ../regtest-nequip/water-bulk.xyz
     &END TOPOLOGY
   &END SUBSYS
+    &PRINT
+    &FORCES
+    &END FORCES
+  &END PRINT
 &END FORCE_EVAL
diff --git a/tests/Fist/regtest-allegro/water-gra-film-sp.inp b/tests/Fist/regtest-allegro/water-gra-film-sp.inp
diff --git a/tests/Fist/regtest-allegro/water-gra-film.xyz b/tests/Fist/regtest-allegro/water-gra-film.xyz
diff --git a/tests/Fist/regtest-nequip/TEST_FILES b/tests/Fist/regtest-nequip/TEST_FILES
@@ -1,5 +1,4 @@
 # Test of NequIP using libtorch https://pytorch.org/cppdocs/installing.html
-water-sp.inp                                               11    1.0E-6         -17.192060707007283 
-water-bulk-dp.inp                                          11    1.0E-12        -550.631245735074231
-water-bulk-dp.inp                                          31    1.0E-9          3.66494470310E+00
+water-sp.inp                                               11    1.0E-6         -17.195440909240052
+water-bulk-dp.inp                                          31    1.0E-9          3.78036960937E+00
 #EOF