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Issues list

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
Support GPAW
#306 opened Jan 30, 2024 by marco-2023
Computing Center of Mass
#305 opened Jan 9, 2024 by FarnazH
Support *.mol files
#269 opened Jun 3, 2021 by PaulWAyers
Conversion to Cartesian basis sets
#259 opened Apr 3, 2021 by tovrstra
Decontraction of basis sets
#258 opened Apr 3, 2021 by tovrstra
Add CIF load_one
#247 opened Mar 29, 2021 by tovrstra
Support for NOMAD JSON?
#223 opened Mar 15, 2021 by PaulWAyers
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
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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