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Searched refs:keyword_tolerance (Results 1 – 3 of 3) sorted by relevance

/dports/science/py-ase/ase-3.22.0/ase/test/calculator/castep/
H A Dtest_castep_interface.py119 mock_cparam = CastepParam(mock_castep_keywords, keyword_tolerance=2)
120 mock_ccell = CastepCell(mock_castep_keywords, keyword_tolerance=2)
172 ccell = CastepCell(testing_keywords, keyword_tolerance=2)
256 cparam = CastepParam(testing_keywords, keyword_tolerance=2)
/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Dcastep.py505 if keyword_tolerance < 3:
509 if keyword_tolerance == 0:
514 self._kw_tol = keyword_tolerance
515 keyword_tolerance = max(keyword_tolerance, 2) # 3 not accepted below
517 keyword_tolerance=keyword_tolerance)
519 keyword_tolerance=keyword_tolerance)
2747 self._perm = np.clip(keyword_tolerance, 0, 2)
2855 def __init__(self, castep_keywords, keyword_tolerance=1): argument
2858 keyword_tolerance)
2922 def __init__(self, castep_keywords, keyword_tolerance=1): argument
[all …]
/dports/science/py-ase/ase-3.22.0/ase/io/
H A Dcastep.py190 cell = Castep(keyword_tolerance=2).cell
329 inputobj = CastepInputFile(keyword_tolerance=2)
1224 calc = Castep(check_castep_version=False, keyword_tolerance=2)