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Add load & dump functions for atomic basis set definitions
#61
opened Mar 26, 2019 by
tovrstra
updated Jul 7, 2020
Support loading data from Gaussian matrix element files
#166
opened Jul 27, 2020 by
tovrstra
updated Jul 28, 2020
Load CC amplitude from FCHK & Add documentation
#176
opened Aug 5, 2020 by
FarnazH
updated Aug 5, 2020
Add support for various matrices in the MWFN loader
#232
opened Mar 22, 2021 by
tovrstra
updated Mar 22, 2021
Add separate, more detailed section for the Input Writer?
#254
opened Apr 1, 2021 by
wilhadams
updated Apr 1, 2021
Functions to interpret basis sets: label-to-basis-index and basis-index-to-label
#257
opened Apr 3, 2021 by
tovrstra
updated Apr 3, 2021
Support different types of normalization of the primitives in
iodata.basis
#261
opened Apr 3, 2021 by
tovrstra
updated Apr 5, 2021
General utility for converting between two basis sets
#260
opened Apr 3, 2021 by
tovrstra
updated Apr 5, 2021
Extract some information from results of
opt
and scrf
Gaussian jobs
#278
opened Aug 23, 2021 by
FanwangM
updated Aug 27, 2021
Input writers for other quantum chemistry software
#289
opened Feb 26, 2022 by
PaulWAyers
updated Jun 16, 2022
Compute electronic energy/gradient(force) in IOData
#287
opened Feb 16, 2022 by
PaulWAyers
updated Jul 12, 2023
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
updated Mar 11, 2024
Extend the examples in
getting_started.rst
and run them as unit tests
#210
opened Sep 1, 2020 by
tovrstra
updated Jun 15, 2024
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