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Add INFO level logging for VASP pseudos (#3081)
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src/quacc/calculators/vasp/vasp.py

Lines changed: 9 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,6 +4,7 @@
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import os
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import subprocess
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from logging import getLogger
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from pathlib import Path
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from typing import TYPE_CHECKING
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@@ -32,6 +33,8 @@
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from quacc.types import DefaultSetting
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LOGGER = getLogger(__name__)
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class Vasp(Vasp_):
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"""This is a wrapper around the ASE Vasp calculator that adjusts INCAR parameters
@@ -179,6 +182,9 @@ def _manage_environment(self) -> str:
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# Set the VASP pseudopotential directory
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if self._settings.VASP_PP_PATH:
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os.environ["VASP_PP_PATH"] = str(self._settings.VASP_PP_PATH)
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LOGGER.info(
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f"Using pp_version='{self.user_calc_params.get('pp_version', '')}' pseudopotentials in VASP_PP_PATH={self._settings.VASP_PP_PATH.resolve()}"
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)
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# Set the ASE_VASP_VDW environment variable
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if self._settings.VASP_VDW:
@@ -196,8 +202,10 @@ def _manage_environment(self) -> str:
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vasp_cmd = (
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self._settings.VASP_GAMMA_CMD if use_gamma else self._settings.VASP_CMD
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)
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full_vasp_cmd = f"{self._settings.VASP_PARALLEL_CMD} {vasp_cmd}"
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LOGGER.info(f"Using VASP command: {full_vasp_cmd.strip()}")
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return f"{self._settings.VASP_PARALLEL_CMD} {vasp_cmd}"
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return full_vasp_cmd
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def _cleanup_params(self) -> None:
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"""

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