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PseudoDojo: remove support for v0.3 and enable fixed v0.4 families (
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#39)

The PseudoDojo team recommended to remove support for `v0.3` because it
is based on a bugged pseudopotential code. They have also fixed the
remaining inconsistencies (the md5 of the fluorine pseudopotential) in
the `v0.4` families, therefore these are now valid configurations.
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@zooks97
zooks97 authored Dec 16, 2020
1 parent f5d768b commit e05fa1d
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Showing 2 changed files with 4 additions and 28 deletions.
2 changes: 1 addition & 1 deletion aiida_pseudo/cli/install.py
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Original file line number Diff line number Diff line change
Expand Up @@ -148,7 +148,7 @@ def cmd_install_sssp(version, functional, protocol, traceback):


@cmd_install.command('pseudo-dojo')
@options.VERSION(type=click.Choice(['0.3', '0.4', '1.0']), default='0.4', show_default=True)
@options.VERSION(type=click.Choice(['0.4', '1.0']), default='0.4', show_default=True)
@options.FUNCTIONAL(type=click.Choice(['PBE', 'PBEsol', 'LDA']), default='PBE', show_default=True)
@options.RELATIVISTIC(type=click.Choice(['SR', 'SR3plus', 'FR']), default='SR', show_default=True)
@options.PROTOCOL(type=click.Choice(['standard', 'stringent']), default='standard', show_default=True)
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30 changes: 3 additions & 27 deletions aiida_pseudo/groups/family/pseudo_dojo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -33,34 +33,22 @@ class PseudoDojoFamily(RecommendedCutoffMixin, PseudoPotentialFamily):
default_configuration = PseudoDojoConfiguration('0.4', 'PBE', 'SR', 'standard', 'psp8')
# yapf: disable
valid_configurations = (
PseudoDojoConfiguration('0.3', 'PBE', 'SR', 'standard', 'psp8'),
# PseudoDojoConfiguration('0.3', 'PBE', 'SR', 'stringent', 'psp8'), # missing cutoffs
PseudoDojoConfiguration('0.3', 'PBEsol', 'SR', 'standard', 'psp8'),
PseudoDojoConfiguration('0.3', 'PBEsol', 'SR', 'stringent', 'psp8'),
# PseudoDojoConfiguration('0.3', 'LDA', 'SR', 'standard', 'psp8'), # missing cutoffs
PseudoDojoConfiguration('0.3', 'LDA', 'SR', 'stringent', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBE', 'SR', 'standard', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBE', 'SR', 'stringent', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'SR', 'standard', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'SR', 'stringent', 'psp8'),
# PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'standard', 'psp8'), # md5 for F not matching
PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'standard', 'psp8'),
PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'stringent', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBE', 'SR3plus', 'standard', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBE', 'FR', 'standard', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBE', 'FR', 'stringent', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'FR', 'standard', 'psp8'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'FR', 'stringent', 'psp8'),
PseudoDojoConfiguration('0.3', 'PBE', 'SR', 'standard', 'upf'),
# PseudoDojoConfiguration('0.3', 'PBE', 'SR', 'stringent', 'upf'), # missing cutoffs
PseudoDojoConfiguration('0.3', 'PBEsol', 'SR', 'standard', 'upf'),
PseudoDojoConfiguration('0.3', 'PBEsol', 'SR', 'stringent', 'upf'),
PseudoDojoConfiguration('0.3', 'LDA', 'SR', 'standard', 'upf'),
PseudoDojoConfiguration('0.3', 'LDA', 'SR', 'stringent', 'upf'),
PseudoDojoConfiguration('0.4', 'PBE', 'SR', 'standard', 'upf'),
PseudoDojoConfiguration('0.4', 'PBE', 'SR', 'stringent', 'upf'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'SR', 'standard', 'upf'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'SR', 'stringent', 'upf'),
# PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'standard', 'upf'), # md5 for F not matching
PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'standard', 'upf'),
PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'stringent', 'upf'),
PseudoDojoConfiguration('0.4', 'PBE', 'SR3plus', 'standard', 'upf'),
PseudoDojoConfiguration('0.4', 'PBE', 'FR', 'standard', 'upf'),
Expand All @@ -71,7 +59,7 @@ class PseudoDojoFamily(RecommendedCutoffMixin, PseudoPotentialFamily):
PseudoDojoConfiguration('0.4', 'PBE', 'SR', 'stringent', 'psml'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'SR', 'standard', 'psml'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'SR', 'stringent', 'psml'),
# PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'standard', 'psml'), # md5 for F not matching
PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'standard', 'psml'),
PseudoDojoConfiguration('0.4', 'LDA', 'SR', 'stringent', 'psml'),
PseudoDojoConfiguration('0.4', 'PBE', 'SR3plus', 'standard', 'psml'),
PseudoDojoConfiguration('0.4', 'PBE', 'FR', 'standard', 'psml'),
Expand All @@ -87,12 +75,6 @@ class PseudoDojoFamily(RecommendedCutoffMixin, PseudoPotentialFamily):

url_base = 'http://www.pseudo-dojo.org/pseudos/'
urls = {
'PseudoDojo/0.3/PBE/SR/standard/psp8': 'nc-sr_pbe_standard_psp8',
'PseudoDojo/0.3/PBE/SR/stringent/psp8': 'nc-sr_pbe_stringent_psp8',
'PseudoDojo/0.3/PBEsol/SR/standard/psp8': 'nc-sr_pbesol_standard_psp8',
'PseudoDojo/0.3/PBEsol/SR/stringent/psp8': 'nc-sr_pbesol_stringent_psp8',
'PseudoDojo/0.3/LDA/SR/standard/psp8': 'nc-sr_pw_standard_psp8',
'PseudoDojo/0.3/LDA/SR/stringent/psp8': 'nc-sr_pw_stringent_psp8',
'PseudoDojo/0.4/PBE/SR/standard/psp8': 'nc-sr-04_pbe_standard_psp8',
'PseudoDojo/0.4/PBE/SR/stringent/psp8': 'nc-sr-04_pbe_stringent_psp8',
'PseudoDojo/0.4/PBEsol/SR/standard/psp8': 'nc-sr-04_pbesol_standard_psp8',
Expand All @@ -104,12 +86,6 @@ class PseudoDojoFamily(RecommendedCutoffMixin, PseudoPotentialFamily):
'PseudoDojo/0.4/PBE/FR/stringent/psp8': 'nc-fr-04_pbe_stringent_psp8',
'PseudoDojo/0.4/PBEsol/FR/standard/psp8': 'nc-fr-04_pbesol_standard_psp8',
'PseudoDojo/0.4/PBEsol/FR/stringent/psp8': 'nc-fr-04_pbesol_stringent_psp8',
'PseudoDojo/0.3/PBE/SR/standard/upf': 'nc-sr_pbe_standard_upf',
'PseudoDojo/0.3/PBE/SR/stringent/upf': 'nc-sr_pbe_stringent_upf',
'PseudoDojo/0.3/PBEsol/SR/standard/upf': 'nc-sr_pbesol_standard_upf',
'PseudoDojo/0.3/PBEsol/SR/stringent/upf': 'nc-sr_pbesol_stringent_upf',
'PseudoDojo/0.3/LDA/SR/standard/upf': 'nc-sr_pw_standard_upf',
'PseudoDojo/0.3/LDA/SR/stringent/upf': 'nc-sr_pw_stringent_upf',
'PseudoDojo/0.4/PBE/SR/standard/upf': 'nc-sr-04_pbe_standard_upf',
'PseudoDojo/0.4/PBE/SR/stringent/upf': 'nc-sr-04_pbe_stringent_upf',
'PseudoDojo/0.4/PBEsol/SR/standard/upf': 'nc-sr-04_pbesol_standard_upf',
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