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- get_molecules_from_trajectory: now adds useful label to each Fragment
Python Package using Conda #876: Commit 2da0762 pushed by RagnarB83
January 29, 2025 18:35 3m 30s NEW
NEW
January 29, 2025 18:35 3m 30s
changes to MTD: both CV forces can be custom
Python Package using Conda #875: Commit e1a1e67 pushed by RagnarB83
January 22, 2025 18:20 3m 22s NEW
NEW
January 22, 2025 18:20 3m 22s
tweak
Python Package using Conda #874: Commit 59c4d98 pushed by RagnarB83
January 22, 2025 13:37 3m 14s NEW
NEW
January 22, 2025 13:37 3m 14s
fix
Python Package using Conda #873: Commit d2f51bb pushed by RagnarB83
January 22, 2025 11:20 3m 25s NEW
NEW
January 22, 2025 11:20 3m 25s
- HDLC default for QM/MM or ActRegion systems, force_coordsystem to b…
Python Package using Conda #872: Commit a4bd1df pushed by RagnarB83
January 22, 2025 10:29 1m 45s NEW
NEW
January 22, 2025 10:29 1m 45s
tweak
Python Package using Conda #871: Commit 35b40a8 pushed by RagnarB83
January 14, 2025 14:04 3m 31s NEW
NEW
January 14, 2025 14:04 3m 31s
- tweak to insert_solute_into_solvent
Python Package using Conda #870: Commit 935d9c1 pushed by RagnarB83
January 14, 2025 14:02 3m 28s NEW
NEW
January 14, 2025 14:02 3m 28s
molcrys: numcores fix
Python Package using Conda #869: Commit d7e359d pushed by RagnarB83
January 13, 2025 14:19 3m 26s NEW
NEW
January 13, 2025 14:19 3m 26s
- molcrys: bugfix in choose_shortrangemodel
Python Package using Conda #868: Commit b9795dc pushed by RagnarB83
January 13, 2025 14:08 3m 27s NEW
NEW
January 13, 2025 14:08 3m 27s
- OpenMM_Opt: Strange bug updating fragment coordinates after minimiz…
Python Package using Conda #867: Commit e3d0b3c pushed by RagnarB83
January 12, 2025 14:00 3m 21s NEW
NEW
January 12, 2025 14:00 3m 21s
geometric hessian_option: Now sanity check performed to check that th…
Python Package using Conda #866: Commit f512ecd pushed by RagnarB83
January 8, 2025 12:43 4m 5s NEW
NEW
January 8, 2025 12:43 4m 5s
debugging
Python Package using Conda #865: Commit ce7bacf pushed by RagnarB83
January 8, 2025 12:16 3m 30s NEW
NEW
January 8, 2025 12:16 3m 30s
fix
Python Package using Conda #864: Commit 753b5f3 pushed by RagnarB83
January 8, 2025 12:08 3m 27s NEW
NEW
January 8, 2025 12:08 3m 27s
fix
Python Package using Conda #863: Commit 3e8fb74 pushed by RagnarB83
January 8, 2025 12:02 3m 17s NEW
NEW
January 8, 2025 12:02 3m 17s
changes to approximate_full_Hessian_from_smaller
Python Package using Conda #862: Commit 7038779 pushed by RagnarB83
January 8, 2025 11:59 3m 29s NEW
NEW
January 8, 2025 11:59 3m 29s
- thermochemcalc: symmetry_number is now 1 for nonlinear molecules
Python Package using Conda #861: Commit 6635b8b pushed by RagnarB83
January 6, 2025 17:01 3m 35s NEW
NEW
January 6, 2025 17:01 3m 35s
Merge pull request #446 from RagnarB83/NEW
Python Package using Conda #860: Commit f2ccc58 pushed by RagnarB83
January 6, 2025 11:54 3m 17s master
January 6, 2025 11:54 3m 17s
Bugfixes
Python Package using Conda #859: Pull request #446 opened by RagnarB83
January 6, 2025 11:54 3m 16s NEW
NEW
January 6, 2025 11:54 3m 16s
read_xyzfiles: now natural-sorting by default
Python Package using Conda #858: Commit 4278c75 pushed by RagnarB83
January 6, 2025 11:41 3m 13s NEW
NEW
January 6, 2025 11:41 3m 13s
- getwaterconstraintslist function bugfix
Python Package using Conda #857: Commit f5a8968 pushed by RagnarB83
December 25, 2024 18:54 3m 16s NEW
NEW
December 25, 2024 18:54 3m 16s
fix
Python Package using Conda #856: Commit cc7047d pushed by RagnarB83
December 16, 2024 10:55 3m 21s NEW
NEW
December 16, 2024 10:55 3m 21s
- compute_decomposed_QM_MM_energy (currently not doing QM-MM bonded t…
Python Package using Conda #855: Commit efb5a4f pushed by RagnarB83
December 16, 2024 10:29 3m 22s NEW
NEW
December 16, 2024 10:29 3m 22s
minor
Python Package using Conda #854: Commit 9bd97e0 pushed by RagnarB83
December 12, 2024 12:55 3m 25s NEW
NEW
December 12, 2024 12:55 3m 25s
turbomole bugfix and TURBODIR handling
Python Package using Conda #853: Commit b2d79cf pushed by RagnarB83
December 12, 2024 12:49 1m 37s NEW
NEW
December 12, 2024 12:49 1m 37s
fix
Python Package using Conda #852: Commit 7404352 pushed by RagnarB83
December 12, 2024 12:32 1m 28s NEW
NEW
December 12, 2024 12:32 1m 28s