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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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poetry install fails for python 3.9+
#35
ElliottKasoar
closed
1 year ago
1
Add installation instructions
#34
ElliottKasoar
closed
1 year ago
0
Fix large job arrays
#33
ElliottKasoar
closed
1 year ago
1
Plot nnp-dataset predictions
#32
ElliottKasoar
closed
1 year ago
1
Fix active learning path
#31
ElliottKasoar
closed
1 year ago
0
Slurm errors for over 1000 jobs
#30
ElliottKasoar
closed
1 year ago
0
Convert dataset units
#29
ElliottKasoar
closed
1 year ago
1
Fix line end for symmetry function check
#28
ElliottKasoar
closed
1 year ago
0
Add custom parameter rule
#27
ElliottKasoar
closed
1 year ago
0
Errors from incomplete input.nn
#26
ElliottKasoar
closed
1 year ago
1
Calculate distances between structures
#25
ElliottKasoar
opened
1 year ago
1
Fix AL directory and run command
#24
ElliottKasoar
closed
1 year ago
0
Add missing argument
#23
ElliottKasoar
closed
1 year ago
0
Generalise n2p2 version check
#22
ElliottKasoar
opened
1 year ago
1
Add options when plotting histograms
#21
ElliottKasoar
closed
1 year ago
0
Sets the default pbc to t t t when writing dataset
#20
dave452
closed
1 year ago
2
Create conditions filter for range of energies
#19
ElliottKasoar
closed
1 year ago
0
Duplication of commands from prepare_qe
#18
ElliottKasoar
closed
1 year ago
0
Create n2p2 prediction script
#17
ElliottKasoar
closed
1 year ago
0
Fix batch submission script
#16
ElliottKasoar
closed
1 year ago
0
Dataset units change and extxyz
#15
dave452
closed
1 year ago
2
Unclear/incorrect extrapolation functions
#14
ElliottKasoar
opened
1 year ago
0
Fix duplicate funcs
#13
ElliottKasoar
closed
1 year ago
2
Add symmetry function checks
#12
ElliottKasoar
opened
1 year ago
0
Pass directories explicitly in example workflow
#11
ElliottKasoar
closed
1 year ago
1
Check required files exist before n2p2 prep
#10
ElliottKasoar
closed
1 year ago
0
pair_coeff unchangable through write_extrapolations_lammps_script
#9
dave452
closed
1 year ago
1
Describe and cleanup input and output files
#8
ElliottKasoar
opened
1 year ago
1
Add error message for missing input.data
#7
ElliottKasoar
closed
1 year ago
0
Improve directory inputs to example workflow
#6
ElliottKasoar
closed
1 year ago
0
Prevent duplicate data in input.nn
#5
ElliottKasoar
closed
1 year ago
1
Add set-up/installation instructions
#4
ElliottKasoar
closed
1 year ago
0
Controller n2p2 write
#3
dave452
opened
1 year ago
2
Workflow fix
#2
dave452
closed
1 year ago
2
LAMMPS file handlers refactor and visualisation tests
#1
patrick-austin
closed
2 years ago
0
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