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 D | test_castep_interface.py | 119 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)
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/dports/science/py-ase/ase-3.22.0/ase/calculators/ |
H A D | castep.py | 505 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 …]
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/dports/science/py-ase/ase-3.22.0/ase/io/ |
H A D | castep.py | 190 cell = Castep(keyword_tolerance=2).cell 329 inputobj = CastepInputFile(keyword_tolerance=2) 1224 calc = Castep(check_castep_version=False, keyword_tolerance=2)
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