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Pull requests: faccts/opi

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Pull requests list

fix: allow ts_active_atoms to accept list[int] directly (closes #233)
#252 opened Jun 13, 2026 by botbikamordehai2-sketch Loading…
1
1
fix: correct type annotation of ts_active_atoms and ts_active_atoms2 in BlockGeom
#249 opened Jun 3, 2026 by nakul680 Collaborator Loading…
1
@nakul680
4
feat: allow invalid output fields to be dropped instead of raising enhancement New feature or request side output Concerning parsing ORCA output
#248 opened Jun 2, 2026 by haneug Contributor Loading…
@haneug
11
Updated BaseRunner.run API
#238 opened May 1, 2026 by MattBurn Contributor Loading…
1
@MattBurn
3
WIP: Added instance method to generate MolBar from Structure enhancement New feature or request side input Concerning writing ORCA input
#236 opened Apr 29, 2026 by crjacinto Contributor Loading…
1
@crjacinto
15
RMSD and Rotational Constants Modules
#230 opened Apr 17, 2026 by crjacinto Contributor Loading…
1
@crjacinto
99
Orca MM Runner
#224 opened Mar 31, 2026 by MattBurn Contributor Loading…
1
@MattBurn
42
SimpleTask feature
#218 opened Mar 16, 2026 by nakul680 Collaborator Loading…
@nakul680
40
Bugfix/update chemtorch tutorial documentation Improvements or additions to documentation enhancement New feature or request
#154 opened Nov 12, 2025 by tonyzamyatin Contributor Loading… 3.0.0
@tonyzamyatin
11
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