Initial removal of PROPKA input

2020-11-17 23:31:24 +00:00
parent 9dfd87a0eb
commit 239c8183c9
11 changed files with 63 additions and 284 deletions
--- a/tests/test_basic_regression.py
+++ b/tests/test_basic_regression.py
@@ -78,8 +78,6 @@ def run_propka(options, pdb_path, tmp_path):
        molecule = read_molecule_file(str(pdb_path), molecule)
        molecule.calculate_pka()
        molecule.write_pka()
-        if args.generate_propka_input:
-            molecule.write_propka()
    finally:
        os.chdir(cwd)