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Add error message to 'for inmask' when no topology is present (#1116) Cpptraj Tests #486: Commit 2aac8b3 pushed by drroe
November 27, 2024 23:14 24m 58s master
master
November 27, 2024 23:14 24m 58s
Add error message to 'for inmask' when no topology is present Cpptraj Tests #485: Pull request #1116 opened by drroe
November 27, 2024 21:30 25m 57s drroe:fix.for.inmask
drroe:fix.for.inmask
November 27, 2024 21:30 25m 57s
Allow atommap rmsfit to proceed with partial atom maps Cpptraj Tests #484: Pull request #1114 opened by drroe
November 7, 2024 18:43 25m 2s drroe:atommap.changenames2
drroe:atommap.changenames2
November 7, 2024 18:43 25m 2s
Fix parallel handling of data in repeated trajectory runs for 'rotate… Cpptraj Tests #483: Commit 65a2fbe pushed by drroe
November 5, 2024 15:57 24m 52s master
master
November 5, 2024 15:57 24m 52s
Fix parallel handling of data in repeated trajectory runs for 'rotate' and 'average' Cpptraj Tests #482: Pull request #1113 opened by drroe
November 5, 2024 14:55 24m 56s drroe:parallel.datafilter
drroe:parallel.datafilter
November 5, 2024 14:55 24m 56s
Fix handling of generated rotation matrix sets in parallel with the '… Cpptraj Tests #481: Commit b41f221 pushed by drroe
October 29, 2024 22:22 24m 46s master
master
October 29, 2024 22:22 24m 46s
Fix handling of generated rotation matrix sets in parallel with the 'rotate' command Cpptraj Tests #480: Pull request #1112 opened by drroe
October 29, 2024 20:05 25m 2s drroe:parallel.rotmatrix
drroe:parallel.rotmatrix
October 29, 2024 20:05 25m 2s
Improve atom mapping between chiral centers (#1111) Cpptraj Tests #479: Commit cdf7e30 pushed by drroe
October 22, 2024 15:16 25m 31s master
master
October 22, 2024 15:16 25m 31s
Improve atom mapping between chiral centers Cpptraj Tests #478: Pull request #1111 opened by drroe
October 22, 2024 13:58 25m 24s drroe:atommap.chiral
drroe:atommap.chiral
October 22, 2024 13:58 25m 24s
Add energy decomposition (with PME) (#1109) Cpptraj Tests #477: Commit addb723 pushed by drroe
October 18, 2024 20:07 25m 1s master
master
October 18, 2024 20:07 25m 1s
Add energy decomposition (with PME) Cpptraj Tests #476: Pull request #1109 synchronize by drroe
October 18, 2024 19:10 25m 41s drroe:ene.decomp
drroe:ene.decomp
October 18, 2024 19:10 25m 41s
Add energy decomposition (with PME) Cpptraj Tests #475: Pull request #1109 opened by drroe
October 18, 2024 18:44 25m 30s drroe:ene.decomp
drroe:ene.decomp
October 18, 2024 18:44 25m 30s
Implement ability to calculate vector magnitude in 'vectormath' comma… Cpptraj Tests #474: Commit 8d1a163 pushed by drroe
October 2, 2024 15:30 25m 8s master
master
October 2, 2024 15:30 25m 8s
Implement ability to calculate vector magnitude in 'vectormath' command. Cpptraj Tests #473: Pull request #1105 opened by drroe
October 2, 2024 14:32 24m 37s drroe:vectormath.magnitude
drroe:vectormath.magnitude
October 2, 2024 14:32 24m 37s
Try pinning numpy to 2.0.0. 2.1.0 seems broken in pytraj. (#1102) Cpptraj Tests #472: Commit db9e1ae pushed by drroe
September 6, 2024 13:42 24m 39s master
master
September 6, 2024 13:42 24m 39s
Attempt to fix pytraj test. Cpptraj Tests #471: Pull request #1102 opened by drroe
September 6, 2024 12:50 25m 5s drroe:fix.pytraj.test
drroe:fix.pytraj.test
September 6, 2024 12:50 25m 5s
Add 'rescut' and 'bondoffset' keywords to 'prepareforleap' (#1101) Cpptraj Tests #470: Commit 8ea1cef pushed by drroe
September 3, 2024 19:57 25m 33s master
master
September 3, 2024 19:57 25m 33s
Add 'rescut' and 'bondoffset' keywords to 'prepareforleap' Cpptraj Tests #469: Pull request #1101 opened by drroe
September 3, 2024 19:06 24m 49s drroe:fix.prepareforleap.hasglycam
drroe:fix.prepareforleap.hasglycam
September 3, 2024 19:06 24m 49s
Minor fix for PSF with NUMLP (#1100) Cpptraj Tests #468: Commit 0c900e5 pushed by drroe
August 30, 2024 17:23 26m 11s master
master
August 30, 2024 17:23 26m 11s
Minor fix for PSF with NUMLP Cpptraj Tests #467: Pull request #1100 opened by drroe
August 30, 2024 16:15 24m 48s drroe:fix.psf.read2
drroe:fix.psf.read2
August 30, 2024 16:15 24m 48s
Recognize Drude particles, improve handling of lone pairs (#1099) Cpptraj Tests #466: Commit 6666588 pushed by drroe
August 29, 2024 18:58 24m 47s master
master
August 29, 2024 18:58 24m 47s
Recognize Drude particles, improve handling of lone pairs Cpptraj Tests #465: Pull request #1099 synchronize by drroe
August 29, 2024 17:58 24m 53s drroe:fix.psf.read
drroe:fix.psf.read
August 29, 2024 17:58 24m 53s
Recognize Drude particles, improve handling of lone pairs Cpptraj Tests #464: Pull request #1099 synchronize by drroe
August 29, 2024 15:32 25m 9s drroe:fix.psf.read
drroe:fix.psf.read
August 29, 2024 15:32 25m 9s
Recognize Drude particles, improve handling of lone pairs Cpptraj Tests #463: Pull request #1099 opened by drroe
August 29, 2024 14:19 24m 49s drroe:fix.psf.read
drroe:fix.psf.read
August 29, 2024 14:19 24m 49s
Update CUDA support (#1094) Cpptraj Tests #462: Commit 285e008 pushed by drroe
July 21, 2024 18:55 24m 37s master
master
July 21, 2024 18:55 24m 37s