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Pull requests: faccts/opi

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Pull requests list

WIP: Additional integral getters
#243 opened May 22, 2026 by vaferreiQMT • Draft
1
Updated BaseRunner.run API
#238 opened May 1, 2026 by MattBurn Contributor Loading…
1
@MattBurn
3
Add grepper fallback for output get_final_energy, get_gradient, and get_structure enhancement New feature or request side output Concerning parsing ORCA output
#237 opened Apr 30, 2026 by haneug Contributor Loading…
@haneug
11
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
fix duplicate definition of r2scan0
#234 opened Apr 27, 2026 by nakul680 Collaborator Loading…
1
@nakul680
1
RMSD and Rotational Constants Modules
#230 opened Apr 17, 2026 by crjacinto Contributor Loading…
1
@crjacinto
65
Orca MM Runner
#224 opened Mar 31, 2026 by MattBurn Contributor Loading…
1
@MattBurn
42
WIP: Task class
#218 opened Mar 16, 2026 by nakul680 Collaborator Loading…
@nakul680
3
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
9
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