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Adds error for unordered fragments in frag_mode multi. Unorderded… CI #88: Commit e30f913 pushed by AlexHeide
22m 45s networkx
networkx
22m 45s
hatch, conv_info, and misc fixes (#112) CI #87: Commit f7940d3 pushed by AlexHeide
26m 28s networkx
networkx
26m 28s
Fixes mistake in removing check_iter from test_ranged_internals.py CI #86: Commit 92142d0 pushed by AlexHeide
26m 34s hatch_string_prep1
hatch_string_prep1
26m 34s
Removes check_iter from test_ranged_internal for moment. Steps_taken … CI #85: Commit 1d91fdf pushed by AlexHeide
26m 14s hatch_string_prep1
hatch_string_prep1
26m 14s
Adds _version.py to vcs. Will be updated with release.yml or hatch build CI #84: Commit 7aa3f9d pushed by AlexHeide
26m 57s hatch_string_prep1
hatch_string_prep1
26m 57s
Updates to workflows. CI #83: Commit 304c620 pushed by AlexHeide
25m 54s hatch_string_prep1
hatch_string_prep1
25m 54s
Updates documentation with pipx instructions CI #82: Commit b5a1f77 pushed by AlexHeide
2m 51s hatch_string_prep1
hatch_string_prep1
2m 51s
Updates documentation with pipx instructions .github/workflows/release.yml #1: Commit b5a1f77 pushed by AlexHeide
Failure hatch_string_prep1
hatch_string_prep1
Failure
Fixes ptyest test_2_hessians.py --check_iter=1. Fixes frozen_cart reg… CI #81: Commit 1c3d2c2 pushed by AlexHeide
1m 9s hatch_string_prep1
hatch_string_prep1
1m 9s
Small changes made during string work. Moves make_internal_coords. Mi… CI #80: Commit f1d835c pushed by AlexHeide
8m 18s hatch_string_prep1
hatch_string_prep1
8m 18s
Adds error for unordered fragments in frag_mode multi. Unorderded… CI #79: Commit d7eb1de pushed by AlexHeide
1m 41s networkx
networkx
1m 41s
Initial attempt. Adds NetworkX to analyze connectivity. Tests molecul… CI #78: Commit a4b89b9 pushed by AlexHeide
1m 36s networkx
networkx
1m 36s
Merge branch 'psi-rking:master' into hatch CI #77: Commit f3b0832 pushed by AlexHeide
8m 33s hatch
hatch
8m 33s
Update README.rst CI #76: Commit 1b56874 pushed by AlexHeide
8m 37s hatch
hatch
8m 37s
Update README.rst CI #75: Commit 1ebf906 pushed by AlexHeide
8m 31s hatch
hatch
8m 31s
Update README.rst CI #74: Commit 0201995 pushed by AlexHeide
8m 37s hatch
hatch
8m 37s
Update README.rst CI #73: Commit 9bb6cf2 pushed by AlexHeide
8m 34s hatch
hatch
8m 34s
Update README.rst CI #72: Commit 198dab7 pushed by AlexHeide
8m 33s hatch
hatch
8m 33s
Switches from setup.py to pyproject.toml. setup.py no longer supporte… CI #71: Commit f31702a pushed by AlexHeide
8m 43s hatch
hatch
8m 43s
Improves validation error printing. Tweak regex for psi4 CI #70: Commit 7dbbf32 pushed by AlexHeide
8m 43s regex_fixes
regex_fixes
8m 43s
Fixes for option validation. Regexes were not catching errors. CI #69: Commit a752895 pushed by AlexHeide
8m 31s regex_fixes
regex_fixes
8m 31s
Adds pubchem pytest mark CI #68: Commit 78b46c2 pushed by AlexHeide
9m 5s param_updates
param_updates
9m 5s
Updates interfrag_trust alias, accept_symmetry_breaking, and removes … CI #67: Commit ced7d5d pushed by AlexHeide
8m 34s param_updates
param_updates
8m 34s
Merge branch 'master' into tests CI #66: Commit 641f722 pushed by AlexHeide
7m 24s tests
tests
7m 24s
Pin sphinx to 7.4.7 - encountering strange error with RTD CI #65: Commit afce02a pushed by AlexHeide
7m 59s tests
tests
7m 59s