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Rename some fields read from PDB, to be more in line with PDB conventions
good 1st issue
Good issue for beginners
#298
opened May 8, 2023 by
tovrstra
Extract some information from results of
opt
and scrf
Gaussian jobs
#278
opened Aug 23, 2021 by
FanwangM
Support different types of normalization of the primitives in
iodata.basis
#261
opened Apr 3, 2021 by
tovrstra
Functions to interpret basis sets: label-to-basis-index and basis-index-to-label
#257
opened Apr 3, 2021 by
tovrstra
Clarifications and documentation improvements in Should be done first to stabilize API
iodata.basis
API breaking
Extend the examples in
getting_started.rst
and run them as unit tests
#210
opened Sep 1, 2020 by
tovrstra
1 of 2 tasks
General API for preparing IOData object before dumping
API breaking
Should be done first to stabilize API
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Updated in the last three days: updated:>2024-06-20.