issues
search
libAtoms
/
workflow
python workflow toolkit
GNU General Public License v2.0
32
stars
18
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Fix group iterator
#288
bernstei
closed
8 months ago
0
_ConfigSet_loc geting increasingly nested for no reason
#287
bernstei
closed
8 months ago
3
failed calculation doesn't respect user's choice of keep_files
#286
bernstei
closed
8 months ago
0
Clean up rng
#285
bernstei
closed
8 months ago
0
unexpectedly changed rng state confuses detection of identical jobs
#284
bernstei
closed
8 months ago
1
Successful MD job not transferred to local machine
#283
jungsdao
closed
8 months ago
21
wait_for_results and fix multiple copies of output configs when interrupted and restarted
#282
bernstei
closed
8 months ago
1
duplicate configs in output
#281
bernstei
closed
8 months ago
0
Don't adjust cell in optimize FixSymmetry because it breaks calculation caching in PreconLBFGS
#280
bernstei
closed
9 months ago
0
mask in cell minim and option to pick just last config from minim
#279
bernstei
closed
9 months ago
0
autoparallelization for GPU job.
#278
jungsdao
opened
9 months ago
1
Cannot install with poetry
#277
stenczelt
closed
4 months ago
6
mace fit wrapper should use function args to set corresponding command line args
#276
bernstei
closed
9 months ago
0
Vasp multi calculation
#275
bernstei
closed
9 months ago
0
multi-step calculations for DFT
#274
bernstei
opened
9 months ago
0
MACE calculator remote
#273
Felixrccs
closed
9 months ago
2
[feature request] add density coloring to parity plots
#272
bernstei
opened
10 months ago
0
Force error evaluation
#271
jungsdao
opened
10 months ago
3
Update MACE fit to work with expyre jobs
#270
bernstei
closed
11 months ago
0
Fix mace fitting with expyre
#269
bernstei
closed
11 months ago
0
where possible, use version of fitting script that corresponds to imported module
#268
bernstei
opened
11 months ago
0
Install MACE in CI
#267
bernstei
closed
11 months ago
0
autoparallelized wfl is slower than GNU parallel.
#266
jungsdao
opened
1 year ago
8
Autopara calc params Dubug VASP_test
#265
Felixrccs
closed
1 year ago
1
Global opt using ASE Minima Hopping
#264
jungsdao
closed
11 months ago
45
Global optimization of surface adsorbates.
#263
jungsdao
opened
1 year ago
3
Add universal kspacing and refactor handling of nonperiodic cells
#262
bernstei
closed
10 months ago
14
Per configuration pytest
#261
Felixrccs
closed
1 year ago
7
add wfl logo to the docs
#260
gelzinyte
closed
1 year ago
0
DFT calculators do all sorts of different things with nonperiodic systems
#259
bernstei
closed
10 months ago
1
The Vasp calculator with pbc = False runs VASP multiple times
#258
bernstei
closed
10 months ago
3
Recover after error
#257
Felixrccs
opened
1 year ago
12
Debug of per config calculator
#256
Felixrccs
closed
1 year ago
6
Vasp calculator update
#255
Felixrccs
closed
1 year ago
15
Add support for per-atomic-config calculator in generic.calculator.
#254
bernstei
closed
1 year ago
11
autoparallelization over different calculation setting
#253
jungsdao
closed
1 year ago
8
Error encountered when trying to evaluate with GAP in cluster.
#252
jungsdao
closed
1 year ago
3
Minima hopping
#251
jungsdao
closed
1 year ago
0
pass AutoparaInfo settings to remote jobs
#250
bernstei
closed
1 year ago
3
Minima hopping
#249
jungsdao
closed
1 year ago
0
minima hopping changes
#248
jungsdao
closed
1 year ago
1
Docs caching warning
#247
bernstei
closed
11 months ago
2
Add ACE fitting example to the docs
#246
gelzinyte
opened
1 year ago
0
Rename def_autopara_info to default_autopara_info
#245
bernstei
closed
1 year ago
0
LAMMPs interface/ example
#244
Felixrccs
opened
1 year ago
10
Rename `at_filter` -> `filter_func` in `wfl.select.simple.by_bool_function` to match paper examples
#243
gelzinyte
opened
1 year ago
0
make AutoparaInfo and RemoteInfo importable from autoparallelize
#242
gelzinyte
closed
1 year ago
0
Some cli renames
#241
gelzinyte
opened
1 year ago
8
Rename parallelized .run commands
#240
gelzinyte
closed
1 year ago
7
Move outdated files out of main repository
#239
gelzinyte
closed
1 year ago
0
Previous
Next