Add basis sets
Extend current basis set extraction to be more modular and semantic. Use the LAPW family as a test case for the new structure.
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Changes at the metainfo level -
Make BasisSet
self-referential with a repeatable subsection -
Move plane wave description out of cell_dependent
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Add LAPW as a combination of the (semi-)core states + plane waves -
Update results
section + GUI with newprecision
section
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Update parsers -
exciting -
fleur -
wien2k -
elk -
abacus -
abinit -
ams -
atk -
bigdft -
castep -
cp2k -
cpmd -
crystal -
dmol3 -
fhiaiams -
gamess -
gaussian -
gpaw -
nwchem -
octopus -
openmx -
orca -
psi4 -
qball -
quantumespresso -
siesta -
turbomole -
vasp
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Add native precision tiers -
VASP -
FHIaims -
Wien2k: precision is set from the command line, not logged -
Fleur: has online suggestions, not hard-coded key -
orca ? -
castep ? -
abinit: require an example -
openmx: has online suggestions, not hard-coded key
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The codes with non-hardcoded tiers, will have to be recognized based on their settings.