Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Save more input variables in calc_md #547

Merged
merged 2 commits into from
Feb 23, 2022
Merged

Save more input variables in calc_md #547

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
dd4b189
Save more input variables in calc_md
pmrv Feb 22, 2022
68b9266
Format black
pyiron-runner Feb 22, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
13 changes: 12 additions & 1 deletion pyiron_atomistics/atomistics/job/atomistic.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -256,7 +256,18 @@ def calc_md(
self._generic_input["temperature"] = temperature
self._generic_input["n_ionic_steps"] = n_ionic_steps
self._generic_input["n_print"] = n_print
self._generic_input.remove_keys(["max_iter", "pressure"])
self._generic_input[
"temperature_damping_timescale"
] = temperature_damping_timescale
if pressure is not None:
self._generic_input["pressure"] = pressure
if pressure_damping_timescale is not None:
self._generic_input[
"pressure_damping_timescale"
] = pressure_damping_timescale
if time_step is not None:
self._generic_input["time_step"] = time_step
self._generic_input.remove_keys(["max_iter"])

def from_hdf(self, hdf=None, group_name=None):
"""
Expand Down