From dc03e4d42b907577de0311437607c20ab21a4f5a Mon Sep 17 00:00:00 2001 From: bc118 Date: Thu, 22 Aug 2024 21:22:01 -0400 Subject: [PATCH] added all the functions, but with warnings, saying input tests correctness is not checked. --- .../output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp | 2 +- mosdef_dihedral_fit/tests/test_file_read_write.py | 5 ----- mosdef_dihedral_fit/tests/test_math_operation.py | 4 ++-- 3 files changed, 3 insertions(+), 8 deletions(-) diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp index e791c11..050b317 100644 --- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp +++ b/mosdef_dihedral_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 index 7687b38..44b260c 100644 --- 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 index 4130f87..fb14ab6 100644 --- 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" ) - """ +