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stfc
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janus
collection of scripts to train and generate data for machine learnt interatomic potentials
BSD 3-Clause "New" or "Revised" License
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Generate/publish code coverage
#97
ElliottKasoar
closed
7 months ago
0
funding, same as aiida-mlip
#96
alinelena
closed
7 months ago
0
zenodo
#95
alinelena
closed
9 months ago
1
split janus-core(what is to be used for other tools like aiida-mlip) from the rest
#94
alinelena
closed
9 months ago
1
packaging syncronize with aiida-mlip
#93
alinelena
closed
7 months ago
0
github actions: pypi
#92
alinelena
closed
7 months ago
0
github actions: testing
#91
alinelena
closed
7 months ago
0
enforce style, same as aiida-mlip
#90
alinelena
closed
7 months ago
0
setup documentation (sphinx or any other tool)
#89
alinelena
closed
7 months ago
0
enable ci
#88
alinelena
closed
7 months ago
0
enable pages
#87
alinelena
closed
7 months ago
0
se: tasks
#86
alinelena
closed
7 months ago
1
create a janus-core
#74
alinelena
closed
9 months ago
1
Add LICENSE
#72
ElliottKasoar
closed
9 months ago
0
Update all files to match new repository name
#71
ElliottKasoar
closed
9 months ago
0
Rename repository
#70
ElliottKasoar
closed
9 months ago
1
Update dependencies
#69
ElliottKasoar
closed
10 months ago
0
Update dependencies
#68
ElliottKasoar
closed
10 months ago
0
Add plotting for average ADFs
#67
ElliottKasoar
closed
1 year ago
0
Update dependencies
#66
ElliottKasoar
closed
1 year ago
0
Cannot define units for extxyz
#65
ElliottKasoar
opened
1 year ago
1
Frames incompatible with ASE functions
#64
ElliottKasoar
opened
1 year ago
0
Move aml outputs
#63
ElliottKasoar
opened
1 year ago
0
Update and add unit tests
#62
ElliottKasoar
opened
1 year ago
0
Update CP2K scripts
#61
ElliottKasoar
opened
1 year ago
0
Write extxyz
#60
dave452
closed
1 year ago
0
Add nnp dist
#59
ElliottKasoar
closed
1 year ago
0
Remove None QE options
#58
ElliottKasoar
closed
1 year ago
0
Reduce energy filter bias
#57
ElliottKasoar
closed
1 year ago
0
Extend lammps inputs
#56
ElliottKasoar
closed
1 year ago
0
Add RDF plotting
#55
ElliottKasoar
closed
1 year ago
0
Update dependencies
#54
ElliottKasoar
closed
1 year ago
0
Update dependencies
#53
ElliottKasoar
closed
1 year ago
0
Improve RDF comparisons
#52
ElliottKasoar
closed
1 year ago
0
File reader reads energies, pressure and volume from lammps log
#51
dave452
opened
1 year ago
4
Add functions to plot radial distributions and angular distributions
#50
dave452
closed
1 year ago
6
Add VDoS validation to workflow
#49
ElliottKasoar
closed
1 year ago
0
Create n2p2 atomenv script
#48
ElliottKasoar
closed
1 year ago
0
Add write/execute commands for nnp-atomenv
#47
ElliottKasoar
closed
1 year ago
0
Add VDoS calculation to workflow
#46
ElliottKasoar
closed
1 year ago
0
Fixed error in plot for inputs with different numbers of atoms
#45
dave452
closed
1 year ago
0
Plotting data histogram for structures with different number of atoms
#44
dave452
closed
1 year ago
0
Add kwargs for lammps input
#43
ElliottKasoar
closed
1 year ago
1
Unable to change LAMMPS input settings via controller
#42
ElliottKasoar
closed
1 year ago
0
Add storage options for active learning
#41
ElliottKasoar
opened
1 year ago
0
Allow QE kwargs from prepare_qe
#40
ElliottKasoar
closed
1 year ago
0
Unable to change QE options via prepare_qe
#39
ElliottKasoar
closed
1 year ago
0
Fix file name
#38
ElliottKasoar
closed
1 year ago
0
Fix python dependency
#37
ElliottKasoar
closed
1 year ago
1
Incorrect file specified for RDF validation
#36
ElliottKasoar
closed
1 year ago
0
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