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31 Open 90 Closed
31 Open 90 Closed
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Issues list

Feature request: Support OpenMolcas .h5 format and "contaminant" basis functions
#375 opened Nov 8, 2024 by Jellby
1
Rename functions in iodata.formats submodules (?) API breaking Should be done first to stabilize API
#369 opened Jul 9, 2024 by tovrstra 1.0.0
JSON QCSchema update
#366 opened Jul 8, 2024 by tovrstra
1
fchk to FCIDUMP (with gbasis)
#362 opened Jul 5, 2024 by paulandrewjohnson
5
Support GPAW
#306 opened Jan 30, 2024 by marco-2023
2
Computing Center of Mass
#305 opened Jan 9, 2024 by FarnazH
3
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
@tovrstra @evohringer
3
Input writers for other quantum chemistry software
#289 opened Feb 26, 2022 by PaulWAyers
2
Compute electronic energy/gradient(force) in IOData
#287 opened Feb 16, 2022 by PaulWAyers
@rayhe88 @SakshiTak
2-electron reduced density matrices
#281 opened Oct 6, 2021 by PaulWAyers
@msricher @gabrielasd @RichRick1
14
Extract some information from results of opt and scrf Gaussian jobs
#278 opened Aug 23, 2021 by FanwangM
4
Support *.mol files
#269 opened Jun 3, 2021 by PaulWAyers
@nwoodweb
3
Support different types of normalization of the primitives in iodata.basis
#261 opened Apr 3, 2021 by tovrstra
1
General utility for converting between two basis sets
#260 opened Apr 3, 2021 by tovrstra
1
Conversion to Cartesian basis sets
#259 opened Apr 3, 2021 by tovrstra
Decontraction of basis sets
#258 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
Add separate, more detailed section for the Input Writer?
#254 opened Apr 1, 2021 by wilhadams
1
Add CIF load_one
#247 opened Mar 29, 2021 by tovrstra
2
Add support for various matrices in the MWFN loader
#232 opened Mar 22, 2021 by tovrstra
Support for NOMAD JSON?
#223 opened Mar 15, 2021 by PaulWAyers
3
Add support for fractional bond orders API breaking Should be done first to stabilize API
#222 opened Mar 12, 2021 by tovrstra 1.0.0
1
1
Support of non-standard basis set for Gaussian
#221 opened Mar 12, 2021 by FanwangM 1.0.0
10
Extend the examples in getting_started.rst and run them as unit tests
#210 opened Sep 1, 2020 by tovrstra
1 of 2 tasks
1
Janitoring todo list before 1.0.0 API breaking Should be done first to stabilize API
#204 opened Aug 27, 2020 by tovrstra
10 of 22 tasks
1.0.0
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