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NEO-MP2: support multiple quantum nuclei Lint #176: Commit 56bcb9a pushed by xu-xi
January 6, 2025 03:33 51s master
master
January 6, 2025 03:33 51s
NEO-HF: bugfix: get_j should respect DM's shape Lint #175: Commit eed7ab6 pushed by zc62
November 28, 2024 21:16 49s master
master
November 28, 2024 21:16 49s
NEO-HF: bugfix: get_j should respect DM's shape CI #175: Commit eed7ab6 pushed by zc62
November 28, 2024 21:16 59m 52s master
master
November 28, 2024 21:16 59m 52s
CNEO/hessian: IR intensity correction CI #174: Commit 4f72a0f pushed by xu-xi
November 26, 2024 08:29 58m 53s master
master
November 26, 2024 08:29 58m 53s
CNEO/hessian: IR intensity correction Lint #174: Commit 4f72a0f pushed by xu-xi
November 26, 2024 08:29 52s master
master
November 26, 2024 08:29 52s
CNEO/hessian: infrared intensity CI #173: Commit 65ba28e pushed by xu-xi
August 27, 2024 03:44 58m 42s master
master
August 27, 2024 03:44 58m 42s
CNEO/hessian: infrared intensity Lint #173: Commit 65ba28e pushed by xu-xi
August 27, 2024 03:44 52s master
master
August 27, 2024 03:44 52s
Merge remote-tracking branch 'pyscf/master' Lint #172: Commit 42c6e04 pushed by zc62
August 16, 2024 22:14 50s master
master
August 16, 2024 22:14 50s
Merge remote-tracking branch 'pyscf/master' CI #172: Commit 42c6e04 pushed by zc62
August 16, 2024 22:14 58m 19s master
master
August 16, 2024 22:14 58m 19s
NEO/epc: set negative rho_elec values to 0 Lint #171: Commit 25ac8b7 pushed by zc62
August 5, 2024 22:57 48s master
master
August 5, 2024 22:57 48s
NEO/epc: set negative rho_elec values to 0 CI #171: Commit 25ac8b7 pushed by zc62
August 5, 2024 22:57 57m 34s master
master
August 5, 2024 22:57 57m 34s
NEO/epc: set negative rho_elec values to 0 Lint #170: Pull request #11 opened by YuzheZhang98
August 5, 2024 22:56 52s YuzheZhang98:epc
YuzheZhang98:epc
August 5, 2024 22:56 52s
NEO/epc: set negative rho_elec values to 0 CI #170: Pull request #11 opened by YuzheZhang98
August 5, 2024 22:56 57m 29s YuzheZhang98:epc
YuzheZhang98:epc
August 5, 2024 22:56 57m 29s
MD: add a function to generate initial velocities CI #169: Commit 091d4c7 pushed by xu-xi
August 2, 2024 09:48 57m 58s master
master
August 2, 2024 09:48 57m 58s
MD: add a function to generate initial velocities Lint #169: Commit 091d4c7 pushed by xu-xi
August 2, 2024 09:48 50s master
master
August 2, 2024 09:48 50s
CNEO-HF: add an example on cherry-picking basis Lint #168: Commit e1a1fc4 pushed by zc62
June 13, 2024 19:54 48s master
master
June 13, 2024 19:54 48s
CNEO-HF: add an example on cherry-picking basis CI #168: Commit e1a1fc4 pushed by zc62
June 13, 2024 19:54 58m 6s master
master
June 13, 2024 19:54 58m 6s
CNEO-HF: add an example on cherry-picking basis Lint #167: Commit 2911670 pushed by zc62
June 13, 2024 19:02 48s master
master
June 13, 2024 19:02 48s
CNEO-HF: add an example on cherry-picking basis CI #167: Commit 2911670 pushed by zc62
June 13, 2024 19:02 56m 44s master
master
June 13, 2024 19:02 56m 44s
Merge remote-tracking branch 'pyscf/master' Lint #166: Commit 64c88bc pushed by zc62
May 10, 2024 21:40 49s master
master
May 10, 2024 21:40 49s
Merge remote-tracking branch 'pyscf/master' CI #166: Commit 64c88bc pushed by zc62
May 10, 2024 21:40 56m 49s master
master
May 10, 2024 21:40 56m 49s
CNEO-QM/MM: support pure point-charge model MM gradients Lint #165: Commit 28cabc6 pushed by zc62
April 24, 2024 19:33 50s master
master
April 24, 2024 19:33 50s
CNEO-QM/MM: support pure point-charge model MM gradients CI #165: Commit 28cabc6 pushed by zc62
April 24, 2024 19:33 1h 17m 24s master
master
April 24, 2024 19:33 1h 17m 24s
NEO: allow dashes/underscores in nuclear basis name Lint #164: Commit 2834675 pushed by zc62
April 11, 2024 22:59 48s master
master
April 11, 2024 22:59 48s
NEO: allow dashes/underscores in nuclear basis name CI #164: Commit 2834675 pushed by zc62
April 11, 2024 22:59 53m 34s master
master
April 11, 2024 22:59 53m 34s