diff --git a/HISTORY.rst b/HISTORY.rst index 9bed9fd..627b4ac 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,8 @@ ======= History ======= +2023.8.31 -- Bugfix: not reading structure correctly after dynamics + 2023.8.27 -- Added support for tabulated angle potentials. * Support for the CL&P-OPLSAA potential for octahedral PF6- diff --git a/lammps_step/lammps.py b/lammps_step/lammps.py index 253c6d5..20c8df1 100644 --- a/lammps_step/lammps.py +++ b/lammps_step/lammps.py @@ -868,12 +868,12 @@ def _execute_single_sim(self, files, np=1, return_files=None): else: self._add_lammps_citations(result["stdout"]) - base = os.path.basename(files["input"]["filename"][0:-4]) - dump_file = base + ".dump.0" + # base = os.path.basename(files["input"]["filename"][0:-4]) + # dump_file = base + ".dump.0" - files["dump"] = {} - files["dump"]["filename"] = dump_file - files["dump"]["data"] = None + # files["dump"] = {} + # files["dump"]["filename"] = dump_file + # files["dump"]["data"] = None files["input"] = {} files["input"]["filename"] = None