added all the functions, but with warnings, saying input tests correc…

…tness is not checked.
GOMC-WSU · Aug 23, 2024 · dc03e4d · dc03e4d
1 parent bd0ca77
commit dc03e4d
Show file tree

Hide file tree

Showing 3 changed files with 3 additions and 8 deletions.
diff --git a/...al_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/...al_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp
@@ -57,7 +57,7 @@ DIHEDRALS * CHARMM
 ! Boltzmann = 0.0019872041 kcal / (mol * K)
 !
 ! type_1   type_2     type_3     type_4     Kchi            n          delta           ! extended_type_1      extended_type_2      extended_type_3      extended_type_4
-HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140
+HC         CT         CT         HC         0.5             0          90.0            ! TMP_opls_140         TMP_opls_135         TMP_opls_135         TMP_opls_140        
 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)]
 ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) =  3.608224830031759e-16
 

diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py
@@ -1,13 +1,8 @@
 import os
-
 import numpy as np
 import pytest
-import unyt as u
 
 import mosdef_dihedral_fit.utils.math_operations as mdf_math
-from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import (
-    fit_dihedral_with_gomc,
-)
 from mosdef_dihedral_fit.tests.base_test import BaseTest
 from mosdef_dihedral_fit.utils.file_read_and_write import (
     change_gomc_ff_file_dihedral_values,

diff --git a/mosdef_dihedral_fit/tests/test_math_operation.py b/mosdef_dihedral_fit/tests/test_math_operation.py
@@ -856,7 +856,7 @@ def test_dihedral_angle_error_coord_4_entry_3_not_int_float(self):
     # ********************************************
     # test the mdf_math.check_previous_qm_values_match (START)
     # ********************************************
-    """
+
     def test_check_previous_qm_values_match(self):
         # Without error
         all_value_list = [[1], [2], [3]]
@@ -877,4 +877,4 @@ def test_check_previous_qm_values_match(self):
             check_return = mdf_math.check_previous_qm_values_match(
                 all_value_list, [4], "value_name", "qm_engine", "log_file"
             )
-    """
+