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Added more SLURM examples Python Package using Conda #26: Commit 88783e6 pushed by kaka-zuumi
May 4, 2024 18:46 1m 1s master
master
May 4, 2024 18:46 1m 1s
Added more SLURM examples Python Package using Conda #25: Commit d8fc3ea pushed by kaka-zuumi
May 4, 2024 18:34 59s master
master
May 4, 2024 18:34 59s
Added minimal examples for Schnet and sGDML for CH + H2S Python Package using Conda #24: Commit d584337 pushed by kaka-zuumi
May 4, 2024 18:30 56s master
master
May 4, 2024 18:30 56s
Added the Schnet interface Python Package using Conda #23: Commit 83e6e30 pushed by kaka-zuumi
May 4, 2024 14:52 51s master
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May 4, 2024 14:52 51s
Added the Schnet interface Python Package using Conda #22: Commit 632c2a7 pushed by kaka-zuumi
May 4, 2024 14:51 1m 4s master
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May 4, 2024 14:51 1m 4s
Updating the python files for more fine-grained control of ab initio … Python Package using Conda #21: Commit 02c577d pushed by kaka-zuumi
May 4, 2024 11:39 53s master
master
May 4, 2024 11:39 53s
Update README.md Python Package using Conda #20: Commit f3449d2 pushed by kaka-zuumi
May 4, 2024 10:49 1m 9s master
master
May 4, 2024 10:49 1m 9s
Updated doSingleTrajectory.slurm for new file names Python Package using Conda #19: Commit f22a1a7 pushed by kaka-zuumi
April 19, 2024 16:36 1m 2s master
master
April 19, 2024 16:36 1m 2s
Updated doQCEngineGAMESSSingleTrajectory.slurm for new file names Python Package using Conda #18: Commit 572214e pushed by kaka-zuumi
April 19, 2024 16:34 1m 3s master
master
April 19, 2024 16:34 1m 3s
Updated doNWChemExSingleTrajectory.slurm with new file names Python Package using Conda #17: Commit 33aef10 pushed by kaka-zuumi
April 19, 2024 16:32 56s master
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April 19, 2024 16:32 56s
Updated README.md with new file names Python Package using Conda #16: Commit 9b2eee3 pushed by kaka-zuumi
April 19, 2024 16:30 56s master
master
April 19, 2024 16:30 56s
Renamed input.nwchemex to input.CH3O.nwchemex Python Package using Conda #15: Commit 7ebebe0 pushed by kaka-zuumi
April 19, 2024 16:28 1m 1s master
master
April 19, 2024 16:28 1m 1s
Renamed input.gamess.qcengine to input.CH3O.gamess.qcengine Python Package using Conda #14: Commit 9ac9e46 pushed by kaka-zuumi
April 19, 2024 16:28 58s master
master
April 19, 2024 16:28 58s
Renamed input.psi4 to input.BrCH5.psi4 Python Package using Conda #13: Commit 41dfe64 pushed by kaka-zuumi
April 19, 2024 16:27 1m 1s master
master
April 19, 2024 16:27 1m 1s
Created example XYZ input.ho.ch2.xyz Python Package using Conda #12: Commit e2383e8 pushed by kaka-zuumi
April 19, 2024 16:25 57s master
master
April 19, 2024 16:25 57s
Updated nwchemexcalc.py so it no longer uses those "provisional" prop… Python Package using Conda #11: Commit 6a57fca pushed by kaka-zuumi
April 18, 2024 22:15 53s master
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April 18, 2024 22:15 53s
Updated the README for more instructions for NWChemEx Python Package using Conda #10: Commit 3721931 pushed by kaka-zuumi
April 17, 2024 18:19 1m 3s master
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April 17, 2024 18:19 1m 3s
Changes to be committed: Python Package using Conda #9: Commit 35d725a pushed by kaka-zuumi
April 17, 2024 04:09 1m 9s master
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April 17, 2024 04:09 1m 9s
Changes to be committed: Python Package using Conda #8: Commit 6b91ab3 pushed by kaka-zuumi
April 17, 2024 04:09 53s master
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April 17, 2024 04:09 53s
Changes to be committed: Python Package using Conda #7: Commit d301203 pushed by kaka-zuumi
April 17, 2024 03:47 55s master
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April 17, 2024 03:47 55s
Change to add the NWChemEx and QCEngine/GAMESS interfaces Python Package using Conda #6: Commit b5765b0 pushed by kaka-zuumi
April 17, 2024 03:00 1m 14s master
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April 17, 2024 03:00 1m 14s
Update python-package-conda.yml Python Package using Conda #5: Commit dd2fad4 pushed by kaka-zuumi
December 24, 2023 03:32 1m 10s master
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December 24, 2023 03:32 1m 10s
Update python-package-conda.yml Python Package using Conda #4: Commit a28e9cc pushed by kaka-zuumi
December 24, 2023 03:11 1m 50s master
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December 24, 2023 03:11 1m 50s
Update python-package-conda.yml Python Package using Conda #3: Commit fe82bb5 pushed by kaka-zuumi
December 24, 2023 03:09 30s master
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December 24, 2023 03:09 30s
Update python-package-conda.yml Python Package using Conda #2: Commit 7099cc0 pushed by kaka-zuumi
December 24, 2023 03:07 15s master
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December 24, 2023 03:07 15s