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Add support for PseudoDojo PAW pseudos (alternative) #42

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merged 4 commits into from
Jan 13, 2021
Merged

Add support for PseudoDojo PAW pseudos (alternative) #42

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99e3a66
Add support for PseudoDojo PAW pseudos (alternative)
zooks97 Dec 17, 2020
a672dc7
Set unknown cutoffs to 2 * max(cutoffs) of the stringency
zooks97 Dec 18, 2020
699a49d
Restrict checks to PAW configurations, check only , modify warning me…
zooks97 Dec 18, 2020
0ce2390
Set missing wfc cutoffs in PD PAW families to 1.5 * the maximum cutof…
zooks97 Jan 13, 2021
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17 changes: 17 additions & 0 deletions aiida_pseudo/cli/install.py
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Expand Up @@ -231,6 +231,23 @@ def cmd_install_pseudo_dojo(version, functional, relativistic, protocol, pseudo_
msg = f'md5 of pseudo for element {element} does not match that of the metadata {md5}'
echo.echo_critical(msg)

adjusted_cutoff_elements = []
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for stringency, str_cutoffs in cutoffs.items():
max_cutoff_wfc = max([str_cutoffs[element]['cutoff_wfc'] for element in str_cutoffs])
max_cutoff_rho = max([str_cutoffs[element]['cutoff_rho'] for element in str_cutoffs])
for element, cutoff in str_cutoffs.items():
if cutoff['cutoff_wfc'] <= 0:
cutoffs[stringency][element]['cutoff_wfc'] = max_cutoff_wfc * 2.0
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If we are already taking the maximum of the stringency set, should we really even double it? Can't find your comment anymore about what the PD team recommended about cutoffs for lanthanides. I have the feeling this is a bit excessive. If we give a warning that they are not officially tested, maybe just using the max itself should be fine?

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They recommended 20 Ha as a rule of thumb, but they also mentioned that the density (PAW double grid) cutoff may need to be larger than what is generally required. As the elements that are missing are only the Lanthanides, it could make sense to do something "too strict" to be safe.

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ok, but what is the max cutoff in the strict set? Is that more or less than 20 Ha. Because it if iis more, and we times two that, it will be a lot more than 20 Ha, so maybe a bit excessive.

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I think the max in the strict set is 25, so I agree that 2.0 would be a bit extreme. Perhaps a lower multiplier would be better.

adjusted_cutoff_elements.append(element)
if cutoff['cutoff_rho'] <= 0:
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cutoffs[stringency][element]['cutoff_rho'] = max_cutoff_rho * 2.0
adjusted_cutoff_elements.append(element)

for element in set(adjusted_cutoff_elements):
msg = f'element {element} had invalid cutoff(s) which were modified to two times the maximum cutoff ' \
'value of the same stringency'
echo.echo_warning(msg)
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family.description = description
family.set_cutoffs(cutoffs, default_stringency=default_stringency)

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8 changes: 4 additions & 4 deletions aiida_pseudo/groups/family/pseudo_dojo.py
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Expand Up @@ -66,10 +66,10 @@ class PseudoDojoFamily(RecommendedCutoffMixin, PseudoPotentialFamily):
PseudoDojoConfiguration('0.4', 'PBE', 'FR', 'stringent', 'psml'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'FR', 'standard', 'psml'),
PseudoDojoConfiguration('0.4', 'PBEsol', 'FR', 'stringent', 'psml'),
# PseudoDojoConfiguration('1.0', 'PBE', 'SR', 'standard', 'jthxml'), # paw families have placeholder cutoffs
# PseudoDojoConfiguration('1.0', 'PBE', 'SR', 'stringent', 'jthxml'),
# PseudoDojoConfiguration('1.0', 'LDA', 'SR', 'standard', 'jthxml'),
# PseudoDojoConfiguration('1.0', 'LDA', 'SR', 'stringent', 'jthxml')
PseudoDojoConfiguration('1.0', 'PBE', 'SR', 'standard', 'jthxml'),
PseudoDojoConfiguration('1.0', 'PBE', 'SR', 'stringent', 'jthxml'),
PseudoDojoConfiguration('1.0', 'LDA', 'SR', 'standard', 'jthxml'),
PseudoDojoConfiguration('1.0', 'LDA', 'SR', 'stringent', 'jthxml')
)
# yapf: enable

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