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option to force constraint type, irrespectivly on connectivity Publish Conda Package #15: Commit 47b404a pushed by marco-foscato
8m 49s v3.3.0
v3.3.0
8m 49s
fix bad method name Java CI with Maven #99: Commit ea1c0d1 pushed by marco-foscato
1m 18s main
main
1m 18s
option to force constraint type, irrespectivly on connectivity Java CI with Maven #98: Commit 47b404a pushed by marco-foscato
1m 14s main
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1m 14s
handling of multiple formats for inputGeometryFiles Java CI with Maven #97: Commit 36edec4 pushed by marco-foscato
57s main
main
57s
chose format of inFile Java CI with Maven #96: Commit f3da504 pushed by marco-foscato
1m 4s main
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1m 4s
listing of data exposed by previous Jobs Java CI with Maven #95: Commit 0424206 pushed by marco-foscato
1m 4s main
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1m 4s
remove assumption on output to exclude Java CI with Maven #94: Commit 0655caf pushed by marco-foscato
1m 9s main
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1m 9s
understand 'null' string Java CI with Maven #93: Commit eeccb8a pushed by marco-foscato
1m 1s main
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1m 1s
cleanup Java CI with Maven #92: Commit 81510fd pushed by marco-foscato
1m 29s main
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1m 29s
add option to bypass cleanup of test results Java CI with Maven #91: Commit 04fbd54 pushed by marco-foscato
1m 1s main
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1m 1s
Merge branch 'main' of github.com:denoptim-project/AutoCompChem Java CI with Maven #90: Commit 7eb24bb pushed by marco-foscato
1m 28s main
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1m 28s
fix deprecation of macos-13 gitHub worker Java CI with Maven #89: Commit 7e83e58 pushed by marco-foscato
1m 13s main
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1m 13s
consistent spacing between option cards in Gaussian input preparation Java CI with Maven #88: Commit ada6267 pushed by marco-foscato
1m 19s main
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1m 19s
handle high-gradient failure in XTB geom opt Java CI with Maven #87: Commit c6ad5ae pushed by marco-foscato
1m 42s main
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1m 42s
enable multiple DirData in XTB constrain block Java CI with Maven #86: Commit 2f4f4e9 pushed by marco-foscato
15m 2s main
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15m 2s
debug atom tuple generator: fixes cli28 Java CI with Maven #85: Commit ff17993 pushed by marco-foscato
1m 59s main
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1m 59s
add connectivity in xTB input files Java CI with Maven #84: Commit e4fa317 pushed by marco-foscato
1m 39s main
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1m 39s
cleanup Publish Conda Package #14: Commit febf14c pushed by marco-foscato
11m 27s v3.2.0
v3.2.0
11m 27s
cleanup Java CI with Maven #83: Commit febf14c pushed by marco-foscato
1m 9s main
main
1m 9s
warn about change of atom list upon generation of conformers Publish Conda Package #13: Commit 47e64d8 pushed by marco-foscato
8m 20s v3.2.0
v3.2.0
8m 20s
warn about change of atom list upon generation of conformers Java CI with Maven #82: Commit 47e64d8 pushed by marco-foscato
1m 37s main
main
1m 37s
log change of work dir at runtime, not at job creation Java CI with Maven #81: Commit 8219fdb pushed by marco-foscato
1m 12s main
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1m 12s
fix and document handling of custom wdir Java CI with Maven #80: Commit 8409d01 pushed by marco-foscato
1m 15s main
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1m 15s
optionally trigger error upon detection of abnormal term in analyzed … Java CI with Maven #79: Commit bf991bb pushed by marco-foscato
1m 43s main
main
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cleanup XTB knowledge Java CI with Maven #78: Commit df64aca pushed by marco-foscato
1m 35s main
main
1m 35s