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Clarifications and documentation improvements in Should be done first to stabilize API
iodata.basis
API breaking
General API for preparing IOData object before dumping
API breaking
Should be done first to stabilize API
Extend the examples in
getting_started.rst
and run them as unit tests
#210
opened Sep 1, 2020 by
tovrstra
1 of 2 tasks
Functions to interpret basis sets: label-to-basis-index and basis-index-to-label
#257
opened Apr 3, 2021 by
tovrstra
Support different types of normalization of the primitives in
iodata.basis
#261
opened Apr 3, 2021 by
tovrstra
Extract some information from results of
opt
and scrf
Gaussian jobs
#278
opened Aug 23, 2021 by
FanwangM
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