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Pull requests: theochem/iodata

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Pull requests list

Fix factorial2 and pytest fix #308 and #309
#319 opened May 30, 2024 by D-TheProgrammer Loading…
1
Migrate from attr to attrs
#318 opened May 29, 2024 by tovrstra Loading…
1
Add PyPI release workflow
#317 opened May 29, 2024 by tovrstra Loading…
1
Update overlap.py to fix_factorial2
#309 opened Mar 7, 2024 by LudoRNLT Loading…
1
@tovrstra
8
Added .mol functionality
#290 opened Jun 3, 2022 by nwoodweb Loading…
6
Add QCSchema Basis
#280 opened Sep 12, 2021 by wilhadams Loading…
4
Make atom lines configurable in the input writer
#253 opened Apr 1, 2021 by tovrstra Loading…
1
11
Improve treatment of occuptions numbers of restricted orbitals
#252 opened Mar 31, 2021 by tovrstra Loading…
1
2
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