issues
search
paesanilab
/
MBX
MBX is an energy and force calculator for data-driven many-body simulations.
Other
30
stars
32
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
MBX version 1.2 public release
#99
EthanBullVulpe
closed
2 months ago
1
MBX/alpha v1.1.3: 'simdlen' error for gcc
#98
PhilipZhu
closed
3 months ago
1
Finding FFTW
#97
sujona
opened
4 months ago
0
MBX 1.1
#96
EthanBullVulpe
closed
6 months ago
0
Help! Fortran interface does not work!
#95
korolrom
closed
6 months ago
2
Remove unused LAMMPS examples
#94
Miniland1333
opened
1 year ago
0
Fixed a bug where long-range c6 would be incorrect or missing for h2o-pbe potential.
#93
EthanBullVulpe
closed
1 year ago
0
FInal 1.0 update
#92
chemphys
closed
1 year ago
0
Some upgrades
#91
chemphys
closed
1 year ago
0
Pre-update to 1.0
#90
chemphys
closed
1 year ago
0
Electric field on LAMMPS doesn't act on MB-pol water
#89
gcassone-cnr
opened
1 year ago
0
Fixed more issues with string literals
#88
chemphys
closed
1 year ago
0
Fixed some ambiguous calls to SetUpFromJson triggered by clang on a mac
#87
chemphys
closed
1 year ago
0
Stress Tensor
#86
tgmaxson
closed
1 year ago
1
LAMMPS installation README.md corrected
#85
acaruso0
closed
1 year ago
0
More updates for v0.8
#84
chemphys
closed
1 year ago
0
Update to v0.8
#83
chemphys
closed
1 year ago
0
Update Readme.md badges
#82
Miniland1333
opened
2 years ago
0
Ensure that make check can only be run when configured without MPI
#81
chemphys
closed
1 year ago
0
OpenMM plugin support
#80
smlee99
closed
2 years ago
2
Meaning of max_n_eval_Xb not clear
#79
louil95
closed
2 years ago
3
Updated i-pi makefile
#78
chemphys
closed
2 years ago
0
Library in the makefile of the i-pi plugin isn't linked correctly
#77
louil95
closed
2 years ago
2
Update to v0.7
#76
chemphys
closed
2 years ago
0
Updated README
#75
chemphys
closed
2 years ago
0
Installation error on MacOS: "Could NOT find FFTW" when it is installed.
#74
HuangJiaLian
closed
2 years ago
2
New updates
#73
chemphys
closed
2 years ago
1
Master dev
#72
chemphys
closed
2 years ago
0
Master dev cleanup
#71
chemphys
closed
3 years ago
0
Add monomer identification from site index
#70
elambros
closed
2 years ago
0
buckingham turned off
#69
acaruso0
closed
4 years ago
1
Something odd with general box implementation
#68
chemphys
closed
4 years ago
1
Incorrect unit test for unittest-co2-monomer
#67
epyeh
closed
4 years ago
0
correlation.dat 2nd column incorrect for fit-2b-ttm
#66
ctangtar
closed
4 years ago
1
CRITICAL BUG in energy2b.cpp
#65
ctangtar
closed
4 years ago
0
Typo in alpha
#64
chemphys
closed
4 years ago
1
Update electrostatic force calculation with new functions in helpme
#63
chemphys
closed
4 years ago
1
Add convergence params update in electrostatics
#62
chemphys
closed
5 years ago
1
Write unittests for dipole functions
#61
chemphys
closed
1 year ago
0
Need to write unittest for charge gradients
#60
chemphys
opened
5 years ago
0
Added PME for electrostatics and dispersion
#59
chemphys
closed
5 years ago
1
Added EXCLUDED keyword
#58
chemphys
closed
6 years ago
0
Adapt code to fitting repo
#57
chemphys
closed
6 years ago
1
Adapt code to fit
#56
chemphys
closed
6 years ago
1
Improve generalization in energy calls
#55
chemphys
opened
6 years ago
2
Add cutoff for electrostatics.
#54
chemphys
closed
5 years ago
1
Energy with 0 polarizability and 0 polarizability factor seems to be hanging
#53
chemphys
closed
6 years ago
1
WIP: Add periodic boundary conditions
#52
andysim
closed
5 years ago
1
Make constant variables passed by reference actually constant
#51
chemphys
closed
1 year ago
0
Added box to electrostatics.cpp/h
#50
chemphys
closed
6 years ago
1
Next