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infretis
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infretis
A python library for replica exchange transition interface sampling with infinite swaps
MIT License
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todos for lammps engine
#110
lukasbaldauf
opened
2 days ago
0
quantis, multi_engine and xtc compression (gromacs)
#109
lukasbaldauf
opened
5 days ago
7
Remove unused code
#108
andersle
closed
1 week ago
2
Remove dask examples due to #103
#107
andersle
closed
1 week ago
1
change from float128 to longdouble
#106
dz24
closed
1 week ago
1
DeprecationWarning on Python 3.12 from os.fork()
#105
andersle
opened
1 week ago
1
Large git history file
#104
esclapez
opened
2 weeks ago
0
Remove Dask
#103
esclapez
closed
1 week ago
8
.toml input checks
#102
lukasbaldauf
opened
1 month ago
0
tc-grps gromacs and some thoughts on input checks
#101
lukasbaldauf
opened
2 months ago
1
fix pathlength bug and a tc-grps bug in gromacs
#100
lukasbaldauf
closed
2 months ago
1
NVE or NVT dynamics in infretis simulation with LAMMPS
#99
hhlim12
closed
2 months ago
4
Temperature settings
#98
lukasbaldauf
closed
2 months ago
1
Update README.md
#97
lukasbaldauf
closed
2 months ago
1
Update README.md
#96
lukasbaldauf
closed
4 months ago
1
Fix crash caused by incomplete removal of infretis.restart file
#95
dz24
closed
4 months ago
1
Remove redundant infretis restart file
#94
dz24
closed
4 months ago
1
Fix multiw restart
#93
dz24
closed
5 months ago
1
bind dask worker to pin
#92
dz24
closed
5 months ago
1
Update workflows
#91
andersle
closed
5 months ago
0
multiple engines (#89)
#90
lukasbaldauf
closed
6 months ago
1
multiple engines
#89
dz24
closed
6 months ago
1
Quantis
#88
lukasbaldauf
closed
5 months ago
1
small fix in trajectory readers
#87
lukasbaldauf
closed
7 months ago
1
Update README.md
#86
lukasbaldauf
closed
7 months ago
2
Update README.md
#85
lukasbaldauf
closed
7 months ago
1
Update README.md
#84
lukasbaldauf
closed
7 months ago
1
Update toml
#83
lukasbaldauf
closed
7 months ago
1
fix a bug when running cp2k with mpi
#81
lukasbaldauf
closed
7 months ago
1
Add molmod ex
#80
lukasbaldauf
closed
7 months ago
1
Update REAMD.md
#79
andersle
closed
7 months ago
1
Add automatic way to calculate acc/rej percentage
#78
dz24
opened
8 months ago
1
Update action tj-actions/changed-files to version 41
#77
andersle
closed
8 months ago
0
Velocity settings
#76
lukasbaldauf
closed
8 months ago
2
remove titus0 wham scripts
#75
dz24
closed
9 months ago
1
lammps engine
#74
lukasbaldauf
closed
8 months ago
0
Update spelling workflow to be warnings
#73
andersle
closed
9 months ago
0
Update spelling workflow to only run on modified files.
#72
andersle
closed
9 months ago
1
Add workflow for spell check.
#71
andersle
closed
9 months ago
0
Add worflow for running pydocstyle
#70
andersle
closed
9 months ago
1
no simulation is ran when restartin with restart.toml, cstep == restarted_from
#69
dz24
opened
9 months ago
0
Update docstrings in classes/*
#68
andersle
closed
9 months ago
1
3.8
#67
wilkek
closed
9 months ago
1
Fix hardcoded default for MAXLENGTH different than other default values
#66
andersle
closed
9 months ago
0
add wham files, for now, i guess
#65
dz24
closed
9 months ago
2
Globals
#64
dz24
closed
9 months ago
1
make delete_old -> delete_old_old,
#63
dz24
closed
9 months ago
0
set up local pipeline that i.e. runs a 1 hr DW heavy test every time a PR gets accepted
#62
dz24
opened
9 months ago
0
Path lengths
#61
lukasbaldauf
closed
2 months ago
5
Update docstrings in infretis/core
#60
andersle
closed
9 months ago
0
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