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- Added geodesic-interpolate package with ASH Python Package using Conda #892: Commit cfb23e7 pushed by RagnarB83
February 20, 2025 12:36 3m 31s NEW
NEW
February 20, 2025 12:36 3m 31s
Merge pull request #449 from RagnarB83/NEW Python Package using Conda #891: Commit 1c1eead pushed by RagnarB83
February 18, 2025 14:27 3m 23s master
master
February 18, 2025 14:27 3m 23s
Fixes and small improvements Python Package using Conda #890: Pull request #449 opened by RagnarB83
February 18, 2025 14:27 3m 21s NEW
NEW
February 18, 2025 14:27 3m 21s
bugfix Python Package using Conda #889: Commit 49d97ae pushed by RagnarB83
February 14, 2025 09:15 3m 25s NEW
NEW
February 14, 2025 09:15 3m 25s
bugfixes for xtb periodic option Python Package using Conda #888: Commit ec41ff5 pushed by RagnarB83
February 11, 2025 20:53 3m 20s NEW
NEW
February 11, 2025 20:53 3m 20s
- ORCA_orbital_setup: AVAS option Python Package using Conda #887: Commit 2b2be0b pushed by RagnarB83
February 11, 2025 16:04 3m 29s NEW
NEW
February 11, 2025 16:04 3m 29s
ORCA_orbital_setup: possbility to modify nroots in CAS-calcs Python Package using Conda #886: Commit 2ea94ad pushed by RagnarB83
February 6, 2025 11:19 3m 28s NEW
NEW
February 6, 2025 11:19 3m 28s
- cp2k: fix for xtb method Python Package using Conda #885: Commit 7ac09ff pushed by RagnarB83
February 6, 2025 10:12 3m 21s NEW
NEW
February 6, 2025 10:12 3m 21s
test fix Python Package using Conda #884: Commit 011cfb5 pushed by RagnarB83
February 5, 2025 15:12 3m 24s NEW
NEW
February 5, 2025 15:12 3m 24s
mtd: reference_xyzfile option for RMSD Python Package using Conda #883: Commit 8bfc917 pushed by RagnarB83
February 4, 2025 13:13 3m 22s NEW
NEW
February 4, 2025 13:13 3m 22s
- CN CV now available, introduced CV1_parameters variable to pass tre… Python Package using Conda #882: Commit 565c9fc pushed by RagnarB83
February 4, 2025 12:04 3m 26s NEW
NEW
February 4, 2025 12:04 3m 26s
plumed_MTD_analyze: cleanup, now function finds plumed automatically Python Package using Conda #881: Commit 8f56eed pushed by RagnarB83
February 3, 2025 13:06 3m 20s NEW
NEW
February 3, 2025 13:06 3m 20s
mtd fix Python Package using Conda #880: Commit 99fce9e pushed by RagnarB83
February 3, 2025 09:43 3m 24s NEW
NEW
February 3, 2025 09:43 3m 24s
Function now called OpenMM_MD_plumed. Some other cleanups Python Package using Conda #879: Commit 6446d18 pushed by RagnarB83
February 3, 2025 09:16 1m 31s NEW
NEW
February 3, 2025 09:16 1m 31s
- Fe(CO5) in fragments library Python Package using Conda #878: Commit a8c035a pushed by RagnarB83
February 3, 2025 09:03 3m 25s NEW
NEW
February 3, 2025 09:03 3m 25s
density_sensitivity_metric update Python Package using Conda #877: Commit 224e601 pushed by RagnarB83
January 30, 2025 12:06 3m 21s NEW
NEW
January 30, 2025 12:06 3m 21s
- 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