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fix cwd patch in newer ASE version #318

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merged 2 commits into from
Jul 25, 2024
Merged

fix cwd patch in newer ASE version #318

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66266dc
fix cwd patch in newer ASE version
PythonFZ Jul 25, 2024
4f900b2
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 25, 2024
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4 changes: 2 additions & 2 deletions ipsuite/calculators/cp2k.py
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Original file line number Diff line number Diff line change
Expand Up @@ -77,7 +77,7 @@ def _update_paths(cp2k_input_dict) -> dict:
)


def _update_cmd(cp2k_cmd: str, env="IPSUITE_CP2K_SHELL") -> str:
def _update_cmd(cp2k_cmd: str | None, env="IPSUITE_CP2K_SHELL") -> str:
"""Update the shell command to run cp2k."""
if cp2k_cmd is None:
# Load from environment variable IPSUITE_CP2K_SHELL
Expand Down Expand Up @@ -259,7 +259,7 @@ def get_calculator(self, directory: str = None):
shutil.copy(restart_wfn, directory / "cp2k-RESTART.wfn")

patch(
"ase.calculators.cp2k.Popen",
"ase.calculators.cp2k.subprocess.Popen",
wraps=functools.partial(subprocess.Popen, cwd=directory),
).start()

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