Searched refs:pspot (Results 1 – 1 of 1) sorted by relevance
| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | castep.py | 1627 def set_pspot(self, pspot, elems=None, argument
1660 self.cell.species_pot = (elem, '%s_%s.%s' % (elem, pspot, suffix))
1662 def find_pspots(self, pspot='.+', elems=None, argument
1701 if pspot == '*':
1702 pspot = '.*'
1705 if pspot == '*':
1706 pspot = '.*'
1719 pspot=pspot,
2347 for (species, pspot) in pspots.items():
2348 orig_pspot_file = os.path.join(self._castep_pp_path, pspot)
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