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xtb thermo --turbomole Close Stale #831: Issue #1333 labeled by chselz
16s
16s
File descriptor leak in C-API Close Stale #830: Issue #1388 labeled by chselz
15s
15s
Stars instead of numbers in the geom-opt task in periodic SCF FF (--gnfff) calculation. Close Stale #829: Issue #1382 labeled by chselz
14s
14s
GFN-FF: --grad can produce NaN/exploding gradients for exactly collinear/degenerate linear fragments (CO₂); tiny perturbation removes NaNs Close Stale #828: Issue #1384 labeled by chselz
14s
14s
Infinite entropy for monoatomic systems with implicit solvation Close Stale #827: Issue #1409 labeled by RaphaelRobidas
1m 49s
1m 49s
<< Module dock: don't want to "connect" >> Close Stale #826: Issue #1407 labeled by chselz
11s
11s
<< Module dock: don't want to "connect" >> Close Stale #825: Issue #1407 labeled by chselz
14s
14s
Close Stale Close Stale #824: Scheduled
11s main
main
11s
Use latest version (v0.6.0) of tblite (#1408) CI #2204: Commit 2b5cd48 pushed by awvwgk
9m 45s main
main
9m 45s
GFN0/GFN1/GFN2 fails on macOS (but not Linux) for neutral lanthanide complex (Ce, charge=0, multiplicity=1) Close Stale #823: Issue #1400 labeled by thfroitzheim
11s
11s
Make open-shell doublet the default for an uneven number of electrons… CI #2201: Commit 886363e pushed by thfroitzheim
4m 17s main
main
4m 17s
Copilot code review Copilot code review #9: by Copilot AI
4m 24s refs/pull/1406/head
refs/pull/1406/head
4m 24s
Open-shell doublet as default for uneven number of electrons CI #2200: Pull request #1406 opened by thfroitzheim
9m 42s thfroitzheim:fix-uhf
thfroitzheim:fix-uhf
9m 42s
Update dftd4 version and adapt to changes in tblite (#1405) CI #2199: Commit 101a070 pushed by thfroitzheim
15m 28s main
main
15m 28s
Update the dftd4 version to fix inconsistencies with tblite CI #2198: Pull request #1405 opened by thfroitzheim
8m 51s thfroitzheim:fix-d4-dep
thfroitzheim:fix-d4-dep
8m 51s
add vtight option for gbsa grid (#1404) CI #2197: Commit ebfc7bd pushed by thfroitzheim
5m 7s main
main
5m 7s
Close Stale Close Stale #822: Scheduled
13s main
main
13s
add vtight option for gbsa grid CI #2196: Pull request #1404 opened by chselz
8m 23s chselz:fix_issue_1403
chselz:fix_issue_1403
8m 23s
vtight is not a recognized option for gbsa grid. Close Stale #821: Issue #1403 labeled by TyBalduf
21s
21s
Close Stale Close Stale #820: Scheduled
15s main
main
15s
Fix macOS actions CI #2194: Pull request #1396 synchronize by thfroitzheim
11m 0s macos-actions
macos-actions
11m 0s
Pin OpenBlas 0.3.33 CI #2193: Commit cb480bd pushed by thfroitzheim
15m 41s macos-actions
macos-actions
15m 41s
Fix macOS actions CI #2192: Pull request #1396 synchronize by thfroitzheim
31m 47s macos-actions
macos-actions
31m 47s
Update .github/workflows/fortran-build.yml CI #2191: Commit 3d00300 pushed by thfroitzheim
10m 8s macos-actions
macos-actions
10m 8s
Fix GFNFF SHAKE handling CI #2190: Pull request #1401 opened by Ehsanam1773
8m 5s Ehsanam1773:main
Ehsanam1773:main
8m 5s