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Optimization and thermochemistry enhancements BranchCI #49: Commit 335dc60 pushed by paulsaxe
March 9, 2025 17:48 1m 28s dev
dev
March 9, 2025 17:48 1m 28s
Minor update due to changes in molsystem BranchCI #48: Commit 159e503 pushed by paulsaxe
December 7, 2024 15:38 1m 32s dev
dev
December 7, 2024 15:38 1m 32s
Bugfix: error if used in a loop and previous directories deleted. BranchCI #47: Commit aa99764 pushed by paulsaxe
October 15, 2024 21:01 1m 45s dev
dev
October 15, 2024 21:01 1m 45s
Enhancements and bug fixes for thermochemistry BranchCI #46: Commit 3ba7643 pushed by paulsaxe
October 5, 2024 13:20 1m 41s dev
dev
October 5, 2024 13:20 1m 41s
Fixed new issue with np.Inf ... needs to be np.inf BranchCI #45: Commit 93ac61b pushed by paulsaxe
July 30, 2024 15:19 1m 39s dev
dev
July 30, 2024 15:19 1m 39s
Enhanced results and fixed problem with psi4.ini BranchCI #44: Commit f460410 pushed by paulsaxe
July 30, 2024 15:14 1m 37s dev
dev
July 30, 2024 15:14 1m 37s
Added helper codes for dispersion, etc. BranchCI #43: Commit b6f9b43 pushed by paulsaxe
May 23, 2024 22:59 1m 23s dev
dev
May 23, 2024 22:59 1m 23s
Fixed bug in naming of gradients, and units for E and dE BranchCI #42: Commit d5fc55b pushed by paulsaxe
May 23, 2024 18:16 1m 50s dev
dev
May 23, 2024 18:16 1m 50s
Internal fix for creating Docker image. BranchCI #41: Commit d33a4e4 pushed by paulsaxe
May 23, 2024 14:52 1m 28s dev
dev
May 23, 2024 14:52 1m 28s
Merge pull request #30 from molssi-seamm/dev BranchCI #40: Commit 17b9439 pushed by paulsaxe
May 23, 2024 14:36 1m 41s dev
dev
May 23, 2024 14:36 1m 41s
Added seamm-installer dependency BranchCI #39: Commit 6bf811b pushed by paulsaxe
May 23, 2024 14:25 1m 41s dev
dev
May 23, 2024 14:25 1m 41s
Added standard energy and gradients to results BranchCI #38: Commit 680f29e pushed by paulsaxe
May 23, 2024 14:21 1m 47s dev
dev
May 23, 2024 14:21 1m 47s