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Implement trajectory parser, provide example of MD simulations.
Continuous Integration #440: Pull request #206 synchronize by pre-commit-ci bot
February 7, 2024 14:20 9m 50s feature/trajectory-parser
February 7, 2024 14:20 9m 50s
[pre-commit.ci] auto fixes from pre-commit.com hooks
Continuous Integration #439: Commit eac4f0c pushed by pre-commit-ci bot
February 7, 2024 14:20 9m 54s feature/trajectory-parser
February 7, 2024 14:20 9m 54s
Implement trajectory parser, provide example of MD simulations.
Continuous Integration #438: Pull request #206 opened by yakutovicha
February 7, 2024 14:20 9m 20s feature/trajectory-parser
February 7, 2024 14:20 9m 20s
Implement trajectory parser, provide example of MD simulations.
Continuous Integration #437: Commit bd7a889 pushed by yakutovicha
February 7, 2024 14:20 9m 13s feature/trajectory-parser
February 7, 2024 14:20 9m 13s
Fix: retrieve the last structure even if a calculation has failed (#205)
Continuous Integration #436: Commit 0d2d3b6 pushed by yakutovicha
January 31, 2024 10:18 9m 50s main
January 31, 2024 10:18 9m 50s
Fixing the parser.
Continuous Integration #432: Commit 081c523 pushed by yakutovicha
January 31, 2024 10:01 9m 56s
[pre-commit.ci] pre-commit autoupdate
Continuous Integration #429: Pull request #204 synchronize by yakutovicha
January 5, 2024 09:37 1m 30s pre-commit-ci-update-config
January 5, 2024 09:37 1m 30s
Update Python in the CI.
Continuous Integration #428: Commit 882789a pushed by yakutovicha
January 5, 2024 09:36 1m 38s pre-commit-ci-update-config
January 5, 2024 09:36 1m 38s
[pre-commit.ci] pre-commit autoupdate
Continuous Integration #427: Pull request #204 synchronize by yakutovicha
January 5, 2024 09:34 1m 37s pre-commit-ci-update-config
January 5, 2024 09:34 1m 37s
Update Python
Continuous Integration #426: Commit dce11b0 pushed by yakutovicha
January 5, 2024 09:34 1m 31s pre-commit-ci-update-config
January 5, 2024 09:34 1m 31s
[pre-commit.ci] pre-commit autoupdate
Continuous Integration #425: Pull request #204 synchronize by yakutovicha
January 5, 2024 09:33 3m 14s pre-commit-ci-update-config
January 5, 2024 09:33 3m 14s
Update pre-commit dev dependency.
Continuous Integration #424: Commit 3f49d1a pushed by yakutovicha
January 5, 2024 09:33 1m 38s pre-commit-ci-update-config
January 5, 2024 09:33 1m 38s
[pre-commit.ci] pre-commit autoupdate
Continuous Integration #423: Pull request #204 opened by pre-commit-ci bot
January 1, 2024 20:47 10m 2s pre-commit-ci-update-config
January 1, 2024 20:47 10m 2s
[pre-commit.ci] pre-commit autoupdate
Continuous Integration #422: Commit 93a8e94 pushed by pre-commit-ci bot
January 1, 2024 20:47 9m 54s pre-commit-ci-update-config
January 1, 2024 20:47 9m 54s
Example precision: let the SCF converge (#202)
Continuous Integration #421: Commit 979c619 pushed by yakutovicha
December 22, 2023 11:52 9m 50s main
December 22, 2023 11:52 9m 50s
Let SCF iteration converge for this test, because an SCF convergence …
Continuous Integration #420: Pull request #202 synchronize by yakutovicha
December 22, 2023 11:41 9m 35s mkrack:main
December 22, 2023 11:41 9m 35s
Example base workflow for geometry optimisation: reduce the runtime (…
Continuous Integration #419: Commit 5a1a918 pushed by yakutovicha
December 22, 2023 11:41 9m 58s main
December 22, 2023 11:41 9m 58s
Let SCF iteration converge for this test, because an SCF convergence …
Continuous Integration #416: Pull request #202 synchronize by mkrack
December 17, 2023 18:09 8m 33s mkrack:main
December 17, 2023 18:09 8m 33s