cp2k-output-tools Modular CP2K output file parsers, mostly in the form of regular expressions plus other tools to mangle various CP2K output: cp2kparse... parse CP2K output (for restart & input files look at the
Python tools to handle CP2K output files. Contribute to cp2k/cp2k-output-tools development by creating an account on GitHub.
@@ import pytest from cp2k_output_tools.level import parse_all from . import TEST_DIR REF_VALUES = { geo": { "opt": [ { "nspin": 1, "nelec": 2, "num_occ_orb": , "num_mol_orb": 1, "num_orb_func": 10,"nsteps": 8, "force_eval_energy" -1.16096052...
Pull requests: cp2k/cp2k-output-toolsLabels 10 Milestones 0 New pull request 2 Open 41 Closed Author Filter by author Loading Label Filter by label Loading Use alt + click/return to exclude labels or ⇧ + click/return for logical OR Projects Filter by project Loading Milestones Filter by ...
Pull requests: cp2k/cp2k-output-toolsLabels 10 Milestones 0 New pull request Clear current search query, filters, and sorts 3 Open 29 Closed Author Label Projects Milestones Reviews Assignee Sort Pull requests list [pre-commit.ci] pre-commit autoupdate #38 opened Dec 11, 2023 by pre-...
Pull requests: cp2k/cp2k-output-toolsLabels 10 Milestones 0 New pull request 3 Open 29 Closed Author Label Projects Milestones Reviews Assignee Sort Pull requests list [pre-commit.ci] pre-commit autoupdate #38 opened Dec 11, 2023 by pre-commit-ci bot build(deps): update pint ...