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fix: allow ts_active_atoms to accept list[int] directly (closes #233) PR main (uv + nox) #397: Pull request #252 opened by botbikamordehai2-sketch
Action required botbikamordehai2-sketch:fix/issue-233-1781350048
botbikamordehai2-sketch:fix/issue-233-1781350048
Action required
WIP: Added instance method to generate MolBar from Structure PR main (uv + nox) #395: Pull request #236 synchronize by crjacinto
26s crjacinto:molbar
crjacinto:molbar
26s
RMSD and Rotational Constants Modules PR main (uv + nox) #394: Pull request #230 synchronize by crjacinto
37s crjacinto:feature-rmsd
crjacinto:feature-rmsd
37s
RMSD and Rotational Constants Modules PR main (uv + nox) #393: Pull request #230 synchronize by crjacinto
34s crjacinto:feature-rmsd
crjacinto:feature-rmsd
34s
RMSD and Rotational Constants Modules PR main (uv + nox) #392: Pull request #230 synchronize by crjacinto
32s crjacinto:feature-rmsd
crjacinto:feature-rmsd
32s
RMSD and Rotational Constants Modules PR main (uv + nox) #391: Pull request #230 synchronize by crjacinto
37s crjacinto:feature-rmsd
crjacinto:feature-rmsd
37s
fix: correct type annotation of ts_active_atoms and ts_active_atoms2 in BlockGeom PR main (uv + nox) #390: Pull request #249 synchronize by nakul680
32s nakul680:feat/233-fix-ts-active-atoms
nakul680:feat/233-fix-ts-active-atoms
32s
fix: correct type annotation of ts_active_atoms and ts_active_atoms2 in BlockGeom PR main (uv + nox) #389: Pull request #249 opened by nakul680
33s nakul680:feat/233-fix-ts-active-atoms
nakul680:feat/233-fix-ts-active-atoms
33s
feat: allow invalid output fields to be dropped instead of raising PR main (uv + nox) #388: Pull request #248 opened by haneug
33s haneug:feature/pydantic-greedy
haneug:feature/pydantic-greedy
33s
feat: implement frequency getters PR main (uv + nox) #387: Pull request #247 synchronize by haneug
32s haneug:feature/246-get-freq
haneug:feature/246-get-freq
32s
feat: implement frequency getters PR main (uv + nox) #386: Pull request #247 synchronize by haneug
31s haneug:feature/246-get-freq
haneug:feature/246-get-freq
31s
feat: implement frequency getters PR main (uv + nox) #385: Pull request #247 synchronize by haneug
33s haneug:feature/246-get-freq
haneug:feature/246-get-freq
33s
feat: implement frequency getters PR main (uv + nox) #384: Pull request #247 synchronize by haneug
38s haneug:feature/246-get-freq
haneug:feature/246-get-freq
38s
fix duplicate definition of r2scan0 PR main (uv + nox) #383: Pull request #234 synchronize by nakul680
36s nakul680:fix-r2scan
nakul680:fix-r2scan
36s
feat: implement frequency getters PR main (uv + nox) #382: Pull request #247 opened by haneug
35s haneug:feature/246-get-freq
haneug:feature/246-get-freq
35s
Add grepper fallback for output get_final_energy, get_gradient, and get_structure PR main (uv + nox) #381: Pull request #237 synchronize by haneug
37s haneug:feature.output_fallback
haneug:feature.output_fallback
37s
Add grepper fallback for output get_final_energy, get_gradient, and get_structure PR main (uv + nox) #380: Pull request #237 synchronize by haneug
34s haneug:feature.output_fallback
haneug:feature.output_fallback
34s
fix duplicate definition of r2scan0 PR main (uv + nox) #379: Pull request #234 synchronize by nakul680
32s nakul680:fix-r2scan
nakul680:fix-r2scan
32s
Add FCIDUMP keyword to output block with an example PR main (uv + nox) #378: Pull request #245 synchronize by haneug
32s haneug:feature/fcidump-export
haneug:feature/fcidump-export
32s
Add FCIDUMP keyword to output block with an example PR main (uv + nox) #377: Pull request #245 synchronize by haneug
31s haneug:feature/fcidump-export
haneug:feature/fcidump-export
31s
Bugfix/update chemtorch tutorial PR main (uv + nox) #376: Pull request #154 synchronize by haneug
34s tonyzamyatin:bugfix/update-chemtorch-tutorial
tonyzamyatin:bugfix/update-chemtorch-tutorial
34s
Add grepper fallback for output get_final_energy, get_gradient, and get_structure PR main (uv + nox) #375: Pull request #237 synchronize by haneug
33s haneug:feature.output_fallback
haneug:feature.output_fallback
33s
Add FCIDUMP keyword to output block with an example PR main (uv + nox) #374: Pull request #245 synchronize by haneug
33s haneug:feature/fcidump-export
haneug:feature/fcidump-export
33s
WIP: Additional integral getters PR main (uv + nox) #373: Pull request #243 synchronize by vaferreiQMT
48s vaferreiQMT:feat/integral-getters
vaferreiQMT:feat/integral-getters
48s
Add FCIDUMP keyword to output block with an example PR main (uv + nox) #372: Pull request #245 opened by haneug
35s haneug:feature/fcidump-export
haneug:feature/fcidump-export
35s