issues
search
issp-center-dev
/
abICS
ab-Initio Configuration Sampling tool kit (abICS)
https://www.pasums.issp.u-tokyo.ac.jp/abics/en
GNU General Public License v3.0
15
stars
8
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Drop a support of python 3.7/3.8
#74
yomichi
closed
1 day ago
0
New ML energy solvers: Nequip and MLIP-3
#73
yomichi
closed
1 day ago
0
option to set energy reference
#72
skasamatsu
closed
1 day ago
0
New option for generating temperature points as beta space
#71
yomichi
closed
1 week ago
2
Output temperatures in Kelvin (revert to the old behavior)
#70
yomichi
closed
2 weeks ago
0
Fix tests
#69
yomichi
closed
4 weeks ago
0
Suport for NequIP, Allegro, MLIP-3
#68
ykonishi
closed
2 weeks ago
0
New script `abics_postproc` to calculate expectation values for each temperature
#67
yomichi
closed
1 month ago
0
manuals updated for constraints
#66
aoymt
closed
1 year ago
0
grand canonical sampling
#65
aoymt
closed
1 year ago
0
Observables
#64
yomichi
closed
1 year ago
1
Improve solver factory
#63
yomichi
closed
1 year ago
0
New input parameter `sampling.kTs` to specify temperature points directly
#62
yomichi
closed
1 year ago
0
fix config.defect_structure.groups.coords in st2abics
#61
skasamatsu
closed
1 year ago
0
loggers revised
#60
aoymt
closed
1 year ago
0
Set buffer size of irecv in the PAMC resampler
#59
yomichi
closed
1 year ago
0
Fix al ignoresp
#58
skasamatsu
closed
1 year ago
0
Update PAMC: no longer samples at beta=0
#57
yomichi
closed
1 year ago
0
New solver (`aenetPyLammps`): aenet via LAMMPS python package
#56
yomichi
closed
1 year ago
4
Added an input parameter for setting the initial structure for sampling
#55
yomichi
closed
1 year ago
0
introduce factory for solvers
#54
aoymt
closed
1 year ago
0
allow arbitrary module and function for constraing
#53
aoymt
closed
1 year ago
0
add python versions, 3.8, 3.10, 3.11, for automatic test
#52
yomichi
closed
1 year ago
0
add logging facility
#51
aoymt
closed
1 year ago
7
Calculate expectation values in the RXMC sampler
#50
yomichi
closed
1 year ago
0
Population Annealing
#49
yomichi
closed
1 year ago
0
fix structure.to (#47)
#48
yomichi
closed
2 years ago
0
abics does not work with pymatgen 2022.11.1
#47
yomichi
closed
1 year ago
1
Potts
#46
yomichi
closed
2 years ago
0
change class names
#45
yomichi
closed
2 years ago
0
modify docs and al fig
#44
k-yoshimi
closed
2 years ago
0
clean directories
#43
k-yoshimi
closed
2 years ago
0
Restructure input file
#42
yomichi
closed
2 years ago
0
Fix manuals
#41
k-yoshimi
closed
2 years ago
0
update en manual
#40
aoymt
closed
2 years ago
0
fix expand_path feature for command path
#39
aoymt
closed
2 years ago
0
fix import statements
#38
aoymt
closed
2 years ago
0
Tutorial for active learning
#37
aoymt
closed
2 years ago
0
Update documents
#36
yomichi
closed
2 years ago
0
rename script names
#35
yomichi
closed
2 years ago
0
Implementing ensemble NNP
#34
yomichi
closed
2 years ago
0
added option to use local tmpdir to not overstress network storage
#33
yomichi
closed
2 years ago
0
test for active learning
#32
yomichi
closed
2 years ago
0
Automatic deployment of manuals to gh-pages
#31
yomichi
closed
2 years ago
1
Examples for active learning with QE
#30
yomichi
closed
3 years ago
0
Io slow
#29
skasamatsu
closed
3 years ago
0
Activelearn input
#28
skasamatsu
closed
3 years ago
0
Aenet
#27
skasamatsu
closed
4 years ago
0
Execution bug report
#26
Trwang9201
opened
4 years ago
1
use numpy.random instead of random
#25
yomichi
closed
4 years ago
0
Next