issues
search
graeter-group
/
kimmdy
Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
https://graeter-group.github.io/kimmdy/
GNU General Public License v3.0
8
stars
1
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
running kimmdy from the (i)python console opens a lot of matplotlib figures
#495
jmbuhr
opened
6 days ago
0
feat: multi rfkmc
#494
KRiedmiller
closed
4 days ago
0
chore(main): release 6.13.0
#493
github-actions[bot]
opened
1 week ago
0
feat: norelax option to skip relax recipe steps
#492
jmbuhr
opened
2 weeks ago
2
Files non check
#491
jmbuhr
opened
2 weeks ago
0
fix: search for radicals when initializing a MoleculeType
#490
KRiedmiller
closed
2 weeks ago
1
Clean log solvent
#489
KRiedmiller
closed
2 weeks ago
0
fix: link residuetypedat
#488
KRiedmiller
closed
2 weeks ago
2
fix: copy gro to setup
#487
KRiedmiller
closed
2 weeks ago
0
chore(main): release 6.12.0
#486
github-actions[bot]
closed
2 weeks ago
1
fix: use correct distances.dat when starting from existing traj
#485
jmbuhr
closed
2 weeks ago
12
fix: truncate time in plumed output to 1 fs
#484
jmbuhr
closed
3 weeks ago
0
Create_plumed_input
#483
KRiedmiller
closed
3 weeks ago
0
check which log messages should be info and which actually debug
#482
jmbuhr
opened
3 weeks ago
0
wrong warnings in trajectory truncation
#481
jmbuhr
opened
3 weeks ago
0
docs: highlight colors
#480
jmbuhr
opened
3 weeks ago
0
refactor: clean up runmanger tasks
#479
jmbuhr
opened
1 month ago
0
testing: more detailed integration tests
#478
jmbuhr
opened
1 month ago
0
reading tprs
#477
jmbuhr
opened
1 month ago
3
feat: recipes with deferred RecipeSteps
#476
jmbuhr
closed
4 weeks ago
7
Update README.md
#475
jmbuhr
closed
4 weeks ago
0
chore(main): release 6.11.0
#474
github-actions[bot]
closed
4 weeks ago
1
fix(ci): always mark draft PRs as not green
#473
jmbuhr
closed
1 month ago
0
refactor: various renamings for style compliance and fixing typos
#472
jmbuhr
closed
1 month ago
0
chore(main): release 6.10.3
#471
github-actions[bot]
closed
1 month ago
1
fix: render docs on PR after tests
#470
jmbuhr
closed
1 month ago
0
chore(main): release 6.10.2
#469
github-actions[bot]
closed
1 month ago
1
chore(main): release 6.10.1
#468
github-actions[bot]
closed
1 month ago
1
chore(main): release 6.10.0
#467
github-actions[bot]
closed
1 month ago
1
docs: new gromacs version requirements (for slow growth) of >= 2023
#466
jmbuhr
closed
1 month ago
1
fix: create fake LJ bonds for
#465
KRiedmiller
closed
1 month ago
2
truncate_sim_files not robust
#464
ehhartmann
opened
2 months ago
1
colbuilder tutorial
#463
ehhartmann
opened
2 months ago
0
pairs not updated during bond rupture of CG polymer
#462
caapontes
opened
2 months ago
0
Restart does not load radical state correctly.
#461
KRiedmiller
closed
2 months ago
1
chore(main): release 6.9.1
#460
github-actions[bot]
closed
1 month ago
1
truncate_sim_files for "just reactions on a precomputed trajectory" fails due to working directory issues
#459
jmbuhr
closed
1 month ago
3
feat: handle `Settles` and `Exclusions` when breaking and binding bonds in topology
#458
jmbuhr
closed
1 month ago
0
Camilos fixes
#457
caapontes
opened
2 months ago
2
Fix/at num
#456
ehhartmann
closed
3 months ago
2
topology keys datatype
#455
jmbuhr
opened
3 months ago
9
write topology changes order of atomtype parameters
#454
ehhartmann
closed
3 months ago
2
chore(main): release 6.9.0
#453
github-actions[bot]
closed
2 months ago
1
task logging leaves file handles of previous tasks open
#452
jmbuhr
closed
3 months ago
0
workflow patches
#451
jmbuhr
closed
2 months ago
5
Rates unit
#450
ehhartmann
opened
3 months ago
1
chore(main): release 6.8.3
#449
github-actions[bot]
closed
3 months ago
1
fix: recip parsing without eval
#448
jmbuhr
closed
2 months ago
0
small improvements
#447
jmbuhr
opened
3 months ago
0
fix: Remove the assumption that residuetypes are available
#446
ehhartmann
opened
3 months ago
3
Next