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Searched refs:FileIOCalculator (Results 1 – 25 of 26) sorted by relevance

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/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Dgamess_us.py5 from ase.calculators.calculator import FileIOCalculator
8 class GAMESSUS(FileIOCalculator):
14 ignore_bad_restart_file=FileIOCalculator._deprecated,
72 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
89 FileIOCalculator.calculate(self, *args, **kwargs)
92 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Despresso.py11 from ase.calculators.calculator import FileIOCalculator, PropertyNotPresent
23 class Espresso(FileIOCalculator):
31 ignore_bad_restart_file=FileIOCalculator._deprecated,
106 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
111 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Dacemolecule.py6 from ase.calculators.calculator import FileIOCalculator
9 class ACE(FileIOCalculator):
41 ignore_bad_restart_file=FileIOCalculator._deprecated,
44 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
59 changed_parameters = FileIOCalculator.set(self, **kwargs)
90 FileIOCalculator.read(self, label)
115 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Dnwchem.py10 from ase.calculators.calculator import FileIOCalculator
14 class NWChem(FileIOCalculator):
21 ignore_bad_restart_file=FileIOCalculator._deprecated,
118 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
123 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Dorca.py8 from ase.calculators.calculator import FileIOCalculator, Parameters, ReadError
11 class ORCA(FileIOCalculator):
26 ignore_bad_restart_file=FileIOCalculator._deprecated,
48 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
54 changed_parameters = FileIOCalculator.set(self, **kwargs)
59 FileIOCalculator.write_input(self, atoms, properties, system_changes)
69 FileIOCalculator.read(self, label)
H A Dabinit.py9 from ase.calculators.calculator import FileIOCalculator
24 class Abinit(FileIOCalculator):
46 ignore_bad_restart_file=FileIOCalculator._deprecated,
71 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
100 FileIOCalculator.read(self, label)
H A Doctopus.py17 FileIOCalculator, EigenvalOccupationMixin, PropertyNotImplementedError)
24 class Octopus(FileIOCalculator, EigenvalOccupationMixin):
58 FileIOCalculator.__init__(self, restart=restart,
67 changes = FileIOCalculator.set(self, **kwargs)
155 return FileIOCalculator.get_atoms(self)
179 FileIOCalculator.write_input(self, atoms, properties=properties,
H A Dqchem.py2 from ase.calculators.calculator import FileIOCalculator
7 class QChem(FileIOCalculator):
24 ignore_bad_restart_file=FileIOCalculator._deprecated,
50 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
117 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Dgaussian.py8 from ase.calculators.calculator import FileIOCalculator, EnvironmentError
97 class Gaussian(FileIOCalculator):
103 FileIOCalculator.__init__(self, *args, label=label, **kwargs)
116 FileIOCalculator.calculate(self, *args, **kwargs)
119 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Dmopac.py15 from ase.calculators.calculator import FileIOCalculator, ReadError, Parameters
19 class MOPAC(FileIOCalculator):
35 ignore_bad_restart_file=FileIOCalculator._deprecated,
70 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
74 FileIOCalculator.write_input(self, atoms, properties, system_changes)
119 FileIOCalculator.read(self, label)
184 FileIOCalculator.read(self, self.label)
H A Delk.py5 from ase.calculators.calculator import FileIOCalculator
9 class ELK(FileIOCalculator, GetOutputsMixin):
26 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Dgulp.py18 from ase.calculators.calculator import FileIOCalculator, ReadError
43 class GULP(FileIOCalculator):
67 ignore_bad_restart_file=FileIOCalculator._deprecated,
71 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
82 FileIOCalculator.write_input(self, atoms, properties, system_changes)
122 FileIOCalculator.read(self, self.label)
H A Dgromacs.py28 FileIOCalculator,
55 class Gromacs(FileIOCalculator):
98 ignore_bad_restart_file=FileIOCalculator._deprecated,
161 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
349 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Ddftd3.py6 from ase.calculators.calculator import (Calculator, FileIOCalculator,
15 class DFTD3(FileIOCalculator):
52 FileIOCalculator.__init__(self, restart=None,
107 changed_parameters.update(FileIOCalculator.set(self, **kwargs))
232 FileIOCalculator.write_input(self, atoms, properties=properties,
387 dftd3_result = FileIOCalculator.get_property(self, name, atoms,
H A Daims.py19 from ase.calculators.calculator import FileIOCalculator, Parameters, kpts2mp, \
129 class Aims(FileIOCalculator):
138 ignore_bad_restart_file=FileIOCalculator._deprecated,
242 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
370 system_changes = FileIOCalculator.check_state(self, atoms)
381 changed_parameters = FileIOCalculator.set(self, **kwargs)
389 FileIOCalculator.write_input(self, atoms, properties, system_changes)
489 FileIOCalculator.read(self, label)
634 return FileIOCalculator.get_dipole_moment(self, atoms)
640 return FileIOCalculator.get_stress(self, atoms)
[all …]
H A Ddemonnano.py22 from ase.calculators.calculator import FileIOCalculator, ReadError
50 class DemonNano(FileIOCalculator):
102 FileIOCalculator.__init__(
126 FileIOCalculator.write_input(
H A Donetep.py19 from ase.calculators.calculator import FileIOCalculator, ReadError
27 class Onetep(FileIOCalculator):
73 ignore_bad_restart_file=FileIOCalculator._deprecated,
75 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
91 FileIOCalculator.read(self, label)
149 FileIOCalculator.read_results(self)
542 return FileIOCalculator.get_dipole_moment(self, atoms)
546 return FileIOCalculator.get_forces(self, atoms)
H A Ddmol.py83 from ase.calculators.calculator import FileIOCalculator, Parameters, ReadError
86 class DMol3(FileIOCalculator):
100 ignore_bad_restart_file=FileIOCalculator._deprecated,
103 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
119 FileIOCalculator.write_input(self, atoms, properties, system_changes)
150 FileIOCalculator.read(self, label)
H A Damber.py12 from ase.calculators.calculator import Calculator, FileIOCalculator
17 class Amber(FileIOCalculator):
35 ignore_bad_restart_file=FileIOCalculator._deprecated,
99 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
105 FileIOCalculator.write_input(self, atoms, properties, system_changes)
H A Ddftb.py11 from ase.calculators.calculator import (FileIOCalculator, kpts2ndarray,
16 class Dftb(FileIOCalculator):
27 ignore_bad_restart_file=FileIOCalculator._deprecated,
112 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
267 system_changes = FileIOCalculator.check_state(self, atoms)
280 FileIOCalculator.write_input(
H A Dcrystal.py40 from ase.calculators.calculator import FileIOCalculator
43 class CRYSTAL(FileIOCalculator):
51 ignore_bad_restart_file=FileIOCalculator._deprecated,
77 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
225 FileIOCalculator.write_input(
H A Dturbomole.py20 from ase.calculators.calculator import FileIOCalculator
133 class Turbomole(FileIOCalculator):
593 FileIOCalculator.__init__(self)
/dports/science/py-ase/ase-3.22.0/ase/calculators/demon/
H A Ddemon.py15 from ase.calculators.calculator import FileIOCalculator, ReadError
40 ignore_bad_restart_file=FileIOCalculator._deprecated,
60 class Demon(FileIOCalculator):
142 FileIOCalculator.__init__(
281 FileIOCalculator.write_input(
/dports/science/py-ase/ase-3.22.0/ase/calculators/openmx/
H A Dopenmx.py29 from ase.calculators.calculator import (FileIOCalculator, Calculator, equal,
44 class OpenMX(FileIOCalculator):
81 ignore_bad_restart_file=FileIOCalculator._deprecated,
90 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
359 FileIOCalculator.write_input(self, atoms, properties, system_changes)
/dports/science/py-ase/ase-3.22.0/ase/calculators/siesta/
H A Dsiesta.py27 from ase.calculators.calculator import FileIOCalculator, ReadError
168 class Siesta(FileIOCalculator):
268 FileIOCalculator.__init__(
446 FileIOCalculator.set(self, **kwargs)
453 FileIOCalculator.set(self, fdf_arguments=fdf_arguments)
477 FileIOCalculator.calculate(
513 FileIOCalculator.write_input(

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