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Fix for #158 by using normpath #169

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merged 5 commits into from
Mar 28, 2021
Merged

Fix for #158 by using normpath #169

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7f969c8
Fix for #158 (+typo).
adegomme Mar 16, 2021
e616d05
bump requirement for bigdft
adegomme Mar 16, 2021
82dda87
fix k-points handling.
adegomme Mar 23, 2021
d0ad644
somehow yapf wants this formatting ...
adegomme Mar 23, 2021
f4301c6
Merge branch 'master' into abspath
sphuber Mar 28, 2021
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2 changes: 1 addition & 1 deletion PEOPLE.md
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@ Reference person for each plugin developement:
* Aliaksandr Yakutovich - aiida_cp2k
* Espen Flage-Larsen - aiida_vasp
* Emanuele Bosoni - aiida_siesta
* Augustine Degomme - aiida_bigdft
* Augustin Degomme - aiida_bigdft
* Conrad Johnston - aiida_nwchem

Reference person from aiida_team:
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8 changes: 5 additions & 3 deletions aiida_common_workflows/workflows/relax/bigdft/generator.py
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Expand Up @@ -86,7 +86,7 @@ class BigDftCommonRelaxInputGenerator(CommonRelaxInputGenerator):
'inputdic_linear': {
'import': 'linear_fast'
},
'kpoints_distance': 100
'kpoints_distance': 20
},
'moderate': {
'description': 'This profile should be chosen if accurate forces are required, but there is no need for '
Expand Down Expand Up @@ -142,7 +142,6 @@ class BigDftCommonRelaxInputGenerator(CommonRelaxInputGenerator):
'inputdict_linear': {
'import': 'linear_accurate'
},
'kpoints_distance': 20
}
}

Expand Down Expand Up @@ -282,10 +281,13 @@ def get_builder(
if magnetization_per_site:
for (i, atom) in enumerate(inputdict['posinp']['positions']):
atom['IGSpin'] = int(magnetization_per_site[i])
# correctly set kpoints from protocol fast and moderate. If precise, use the ones from set_inputfile/set_kpt
if self.get_protocol(protocol).get('kpoints_distance'):
inputdict['kpt'] = {'method': 'auto', 'kptrlen': self.get_protocol(protocol).get('kpoints_distance')}
if psp:
import os
builder.pseudos = orm.List()
psprel = [os.path.relpath(i) for i in psp]
psprel = [os.path.normpath(os.path.relpath(i)) for i in psp]
builder.pseudos.extend(psprel)
builder.parameters = BigDFTParameters(dict=inputdict)
builder.code = orm.load_code(engines[relaxation_schema]['code'])
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2 changes: 1 addition & 1 deletion setup.json
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Expand Up @@ -17,7 +17,7 @@
"install_requires": [
"abipy",
"aiida-abinit~=0.2.0a1",
"aiida-bigdft>=0.2.4",
"aiida-bigdft>=0.2.6",
"aiida-castep>=1.2.0a5",
"aiida-core[atomic_tools]~=1.2",
"aiida-cp2k~=1.3",
Expand Down