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Switch to more modern project structure with GitHub Actions
#313
opened May 14, 2024 by
tovrstra
20 of 22 tasks
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
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Updated in the last three days: updated:>2024-06-09.