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Adds checking if the RB_to_OPLS dihedral conversion is exact when the standard OPLS format does not have a constant (i.e., f0/2) #436

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[pre-commit.ci] auto fixes from pre-commit.com hooks
for more information, see https://pre-commit.ci
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pre-commit-ci[bot] committed Jun 29, 2021
commit f56a3a0f19b70d0cdfd7f6a79a9daac0da2ea4e2
4 changes: 3 additions & 1 deletion foyer/tests/test_forcefield_parameters.py
Original file line number Diff line number Diff line change
Expand Up @@ -695,7 +695,9 @@ def test_xml_dihedral_rb_to_opls_non_exact_conversion_list_str(self):
xml_filename, error_filename, non_exact_conversion_list
)

def test_xml_dihedral_rb_to_opls_non_exact_conversion_list_wrong_type_str(self):
def test_xml_dihedral_rb_to_opls_non_exact_conversion_list_wrong_type_str(
self,
):
xml_filename = "test_ff.xml"
error_filename = "test_filename.txt"
non_exact_conversion_list = [
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9 changes: 5 additions & 4 deletions foyer/utils/check_xml_dihedrals_RB_to_OPLS.py
Original file line number Diff line number Diff line change
Expand Up @@ -500,10 +500,11 @@ def run_xml_test(xml_and_error_file_dict, error_tolerance_rb_to_opls=1e-4):
)


def test_xml_dihedral_rb_to_opls(xml_filename,
error_filename,
non_exact_conversion_list,
error_tolerance_rb_to_opls=1e-4
def test_xml_dihedral_rb_to_opls(
xml_filename,
error_filename,
non_exact_conversion_list,
error_tolerance_rb_to_opls=1e-4,
):
r"""
Test and compare RB to standard OPLS conversion for accuracy and against with known errors.
Expand Down