From c9e359464ffc2b7e3b441a29a7271eea5ee6df9e Mon Sep 17 00:00:00 2001 From: Luciano Porto Kagami Date: Thu, 21 Jul 2022 06:21:28 -0300 Subject: [PATCH] changing the place where the amber environments are called. (#81) * changing the place where the amber environments are called. * fix format using black * new_release --- acpype/cli.py | 3 +-- acpype/topol.py | 3 +++ 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/acpype/cli.py b/acpype/cli.py index dd411830..7486fdff 100644 --- a/acpype/cli.py +++ b/acpype/cli.py @@ -12,7 +12,7 @@ from acpype.params import binaries from acpype.parser_args import get_option_parser from acpype.topol import AbstractTopol, ACTopol, MolTopol, header -from acpype.utils import elapsedTime, set_for_pip, while_replace +from acpype.utils import elapsedTime, while_replace def _chk_py_ver(): @@ -41,7 +41,6 @@ def init_main(binaries: Dict[str, str] = binaries, argv: Optional[List[str]] = N SystemExit(status): 0 or 19 (failed) """ _chk_py_ver() - set_for_pip(binaries) if argv is None: argv = sys.argv[1:] diff --git a/acpype/topol.py b/acpype/topol.py index 0b29814e..6901006f 100644 --- a/acpype/topol.py +++ b/acpype/topol.py @@ -42,6 +42,7 @@ imprDihAngle, job_pids_family, parmMerge, + set_for_pip, while_replace, ) @@ -304,6 +305,8 @@ def __init__(self): self.smiles = None self.amb2gmx = None + set_for_pip(binaries) # check and call environments + def printDebug(self, text=""): """Debug log level.""" logger(self.level).debug(f"{while_replace(text)}")