PwRelaxWorkChain: replace relaxation_scheme with relax_type
#614
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@mbercx this is ready for review now |
mbercx
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Nov 19, 2020
| elif self.inputs.relaxation_scheme.value == 'vc-relax': | ||
| relax_type = RelaxType.ATOMS_CELL | ||
| else: | ||
| raise ValueError('insupported value for the `relaxation_scheme` input.') |
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Suggested change
| raise ValueError('insupported value for the `relaxation_scheme` input.') | |
| raise ValueError('unsupported value for the `relaxation_scheme` input.') |
| help='The relaxation scheme to use: choose either `relax` or `vc-relax` for variable cell relax.') | ||
| spec.input('relax_type', valid_type=orm.Str, default=lambda: orm.Str(RelaxType.ATOMS_CELL), |
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Shouldn't we change this to:
Suggested change
| spec.input('relax_type', valid_type=orm.Str, default=lambda: orm.Str(RelaxType.ATOMS_CELL), | |
| spec.input('relax_type', valid_type=orm.Str, default=lambda: orm.Str(RelaxType.ATOMS_CELL.value), |
Since:
In [1]: from aiida_quantumespresso.common.types import RelaxType
In [2]: from aiida_quantumespresso.workflows.pw.relax import validate_relax_type
In [3]: validate_relax_type(Str(RelaxType.ATOMS_CELL), None)
Out[3]: '`RelaxType.ATOMS_CELL` is not a valid value of `RelaxType`.'
The `relaxation_scheme` was used to communicate the type of relaxation to be performed and accepted either `relax` or `vc-relax`, directly modeled after the relax options that could be passed to the `CONTROL.calculation` input parameter. There are, however, many other relax modes possible, such as those constraining parts of the degree of freedom of the cell. To support these a new input is introduced `relax_type` that replaces the old `relaxation_scheme` that is deprecated. The `relax_type` can take values as specified by the `RelaxType` enum.
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mbercx
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Nov 19, 2020
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Fixes #611
The
relaxation_schemewas used to communicate the type of relaxationto be performed and accepted either
relaxorvc-relax, directlymodeled after the relax options that could be passed to the
CONTROL.calculationinput parameter.There are, however, many other relax modes possible, such as those
constraining parts of the degree of freedom of the cell. To support
these a new input is introduced
relax_typethat replaces the oldrelaxation_schemethat is deprecated. Therelax_typecan take valuesas specified by the
RelaxTypeenum.