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molmod
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yaff
Yaff is yet another force-field code
http://molmod.github.io/yaff
GNU General Public License v3.0
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Fix bug in CVCOMProjection
#78
SanderBorgmans
closed
2 years ago
0
Add rmin parsing to kwargs in swap_noncovalent_lammps
#77
SanderBorgmans
closed
2 years ago
1
HDF5 version > 1.10 not working
#76
sassy-crick
opened
2 years ago
0
Replace from scipy import random with from numpy import random
#75
jan-janssen
closed
2 years ago
2
Bug fix in system merge
#74
AranLamaire
closed
2 years ago
0
Minor bug fixes PLUMED restart
#73
AranLamaire
closed
3 years ago
4
yaff 1.6.0 tests fail
#72
robert-mijakovic
opened
3 years ago
3
error: there are 6 tasks failed when I run the tests.
#71
XIW144
closed
4 years ago
0
Calculation coordination number
#70
AranLamaire
closed
4 years ago
3
Poly4
#69
AranLamaire
closed
4 years ago
2
Bug fixes
#68
AranLamaire
closed
4 years ago
2
Fix LJCROSS generator
#67
AranLamaire
closed
4 years ago
3
add comlist to MTD hook + implementation POLY4
#66
AranLamaire
closed
4 years ago
0
Python 3.8 compatibility
#65
jan-janssen
closed
4 years ago
1
Update release notes
#64
tovrstra
closed
5 years ago
0
Minor fix
#63
tovrstra
closed
5 years ago
1
Metadynamics
#62
stevenvdb
closed
5 years ago
1
Lammps conversion
#61
stevenvdb
closed
5 years ago
1
Fix the LJCrossGenerator
#60
stevenvdb
closed
5 years ago
2
Monte Carlo
#59
stevenvdb
closed
5 years ago
1
Fixed the computation of the vtens due to valence forces computed thr…
#58
svandenhaute
closed
5 years ago
7
Fix for polysix generator and new polysixcos generator
#57
SanderBorgmans
closed
5 years ago
3
Include License in Manifest
#56
jan-janssen
closed
5 years ago
1
Biased sampling
#55
stevenvdb
closed
5 years ago
2
Lammps library bugfixes
#54
stevenvdb
closed
5 years ago
1
Debug lammps macos [Do not merge]
#53
stevenvdb
closed
5 years ago
0
Lammps library
#52
stevenvdb
closed
5 years ago
2
More efficient neighborlist construction when some atoms are excluded
#51
stevenvdb
closed
5 years ago
1
Update release notes
#50
tovrstra
closed
5 years ago
1
Tail corrections
#49
stevenvdb
closed
5 years ago
4
test
#48
rubengoeminne
closed
4 years ago
0
MC optimization
#47
rubengoeminne
closed
6 years ago
2
MM3CAP_fix
#46
rubengoeminne
closed
6 years ago
1
Provide cleaner instructions for conda installation
#45
tovrstra
opened
6 years ago
1
First attempt at center of mass layer in ForcePartValence
#44
tovrstra
closed
6 years ago
1
change xrange statements to range for python3
#43
lvduyfhu
closed
6 years ago
1
Fixed typo
#42
maaren
closed
7 years ago
2
add restart options for different systems
#41
SvenRogge
closed
7 years ago
2
Replace astypes by more flexible asarray
#40
tovrstra
closed
7 years ago
1
Update CI to molmod bot
#39
tovrstra
closed
7 years ago
1
Increase required version number cython
#38
tovrstra
closed
7 years ago
1
Enable coverage analysis on codecov.io
#37
tovrstra
closed
7 years ago
1
Generator fixes
#36
tovrstra
closed
7 years ago
0
Try to get all working on appveyor
#35
tovrstra
closed
7 years ago
0
Python3 [WIP]
#34
tovrstra
closed
7 years ago
0
Normalize code
#33
tovrstra
closed
7 years ago
0
Get rid of file opening poor style
#32
tovrstra
closed
7 years ago
0
Use conda on travis
#31
tovrstra
closed
7 years ago
0
Restructure package
#30
tovrstra
closed
7 years ago
0
Faster travis testing
#29
tovrstra
closed
7 years ago
0
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