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BattModels
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asimtools
Optimized workflow management and script handling for atomistic simulations
MIT License
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add jobname to chained workflow
#43
kianpu34593
closed
3 days ago
0
Hancheng
#42
hancheng2000
opened
1 week ago
0
fix qha_properties.py thermal property files sorting problem
#41
hancheng2000
closed
1 week ago
0
Running espresso
#40
kianpu34593
opened
3 months ago
1
can not saved the atom after optimization
#39
kianpu34593
opened
3 months ago
3
Mkphuthi/arrays and docs
#38
mkphuthi
closed
3 months ago
0
Arrays using file patterns should sort glob results
#37
mkphuthi
closed
3 months ago
0
Mkphuthi/get atoms
#36
mkphuthi
closed
4 months ago
0
add pymatgen output tests
#35
mkphuthi
opened
4 months ago
0
added update_dependencies and examples
#34
mkphuthi
closed
4 months ago
0
Add asim-clean
#33
mkphuthi
closed
2 months ago
0
Line 811 in job.py uses list and not dictionary
#32
mkphuthi
closed
4 months ago
0
Tests currently require calc and env input env variables to be set
#31
mkphuthi
closed
4 months ago
0
calc_input and env_input not being passed down to batch jobs in arrays
#30
mkphuthi
closed
4 months ago
0
Mkphuthi/develop
#29
mkphuthi
closed
7 months ago
0
Usability improvements
#28
mkphuthi
opened
10 months ago
0
Mkphuthi/logging
#27
mkphuthi
closed
10 months ago
0
slurm flags should use dictionary instead of list
#26
mkphuthi
closed
4 months ago
0
Should be able to add new jobs to arrays that have already ben run
#25
mkphuthi
closed
2 months ago
0
asim-check should be able to tell if a slurm job is currently running
#24
mkphuthi
closed
11 months ago
1
Label jobs better in slurm for tracking
#23
mkphuthi
closed
4 months ago
0
Restarting jobs using asim-execute command
#22
mkphuthi
closed
4 months ago
0
Add ability to run precommands/postcommands in sim_input.yaml
#21
mkphuthi
closed
1 year ago
0
FIx GPAW parallelization
#20
mkphuthi
closed
12 months ago
2
Array indexing should use ID not index in file array
#19
mkphuthi
closed
1 year ago
0
Add new simulations to chained and distributed without failing
#18
mkphuthi
closed
2 months ago
0
Mkphuthi/scaling and p2
#17
mkphuthi
closed
1 year ago
0
Status checker and logging
#16
mkphuthi
closed
4 months ago
1
Fix and test ability to call asimtools with env_input and calc_input
#15
mkphuthi
closed
12 months ago
1
Incomplete changes to strong_scaling, decided it's not priority right…
#14
mkphuthi
closed
1 year ago
0
Console Script for checking workflow status
#13
emilannevelink
closed
1 year ago
0
Resource Configuration Checker
#12
emilannevelink
opened
1 year ago
0
Mkphuthi/decorator based flow
#11
mkphuthi
closed
1 year ago
2
refactor eos to add dependencies for postprocess
#10
emilannevelink
closed
10 months ago
1
[Feature] Add sphinx docs
#9
mkphuthi
closed
1 year ago
0
[Continuous] Add tests for more stable scripts
#8
mkphuthi
opened
1 year ago
0
[Continuous] Make sure typing is consistent, particularly in scripts
#7
mkphuthi
opened
1 year ago
0
Mkphuthi/multiple engines
#6
mkphuthi
closed
1 year ago
3
Emil make package and add console script
#5
emilannevelink
closed
1 year ago
4
Mkphuthi/job tests
#4
mkphuthi
closed
1 year ago
0
Implemented asim_execute that can run any script
#3
mkphuthi
closed
1 year ago
0
minor typo
#2
mkphuthi
closed
1 year ago
0
Mkphuthi/qe scaling
#1
mkphuthi
closed
1 year ago
0