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Issues list

Add load & dump functions for atomic basis set definitions
#61 opened Mar 26, 2019 by tovrstra updated Jul 7, 2020
3
Support loading data from Gaussian matrix element files
#166 opened Jul 27, 2020 by tovrstra updated Jul 28, 2020
1
Clone all io code from molmod help wanted
#37 opened Jan 25, 2019 by tovrstra updated Aug 5, 2020
@evohringer @FanwangM
14
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
Support for NOMAD JSON?
#223 opened Mar 15, 2021 by PaulWAyers updated Mar 24, 2021
3
Make atom_columns of XYZ load_one more hackable
#200 opened Aug 26, 2020 by FarnazH updated Apr 1, 2021 1.0.0
2
Add separate, more detailed section for the Input Writer?
#254 opened Apr 1, 2021 by wilhadams updated Apr 1, 2021
1
Support of non-standard basis set for Gaussian
#221 opened Mar 12, 2021 by FanwangM updated Apr 2, 2021 1.0.0
10
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
Decontraction of basis sets
#258 opened Apr 3, 2021 by tovrstra updated Apr 3, 2021
Conversion to Cartesian basis sets
#259 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
1
General utility for converting between two basis sets
#260 opened Apr 3, 2021 by tovrstra updated Apr 5, 2021
1
Add support for fractional bond orders API breaking Should be done first to stabilize API
#222 opened Mar 12, 2021 by tovrstra updated Jun 2, 2021 1.0.0
1
1
Extract some information from results of opt and scrf Gaussian jobs
#278 opened Aug 23, 2021 by FanwangM updated Aug 27, 2021
4
Add CIF load_one
#247 opened Mar 29, 2021 by tovrstra updated Sep 15, 2021
2
Support *.mol files
#269 opened Jun 3, 2021 by PaulWAyers updated Jun 3, 2022
@nwoodweb
3
Input writers for other quantum chemistry software
#289 opened Feb 26, 2022 by PaulWAyers updated Jun 16, 2022
2
Compute electronic energy/gradient(force) in IOData
#287 opened Feb 16, 2022 by PaulWAyers updated Jul 12, 2023
@rayhe88 @SakshiTak
2-electron reduced density matrices
#281 opened Oct 6, 2021 by PaulWAyers updated Sep 27, 2023
@msricher @gabrielasd @RichRick1
14
Computing Center of Mass
#305 opened Jan 9, 2024 by FarnazH updated Jan 19, 2024
3
Support GPAW
#306 opened Jan 30, 2024 by marco-2023 updated Jan 30, 2024
2
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
@tovrstra @evohringer
3
Extend the examples in getting_started.rst and run them as unit tests
#210 opened Sep 1, 2020 by tovrstra updated Jun 15, 2024
1 of 2 tasks
1
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