libAtoms workflow issues

libAtoms / workflow

python workflow toolkit

GNU General Public License v2.0

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issues

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Update README.md

#322 computerscienceiscool closed 2 days ago
1
Quantum espresso wrapper for new ASE version

#321 jungsdao opened 1 week ago
3
"Iterative GAP fitting" example using ase Vasp calculator?

#320 rbjiawen opened 2 weeks ago
0
Add explicit compressibility arg (instead of calculating it) to wrapped MD

#319 bernstei closed 3 weeks ago
0
reconsider complex env-var dict mechanism for associating autopara info with specific function calls

#318 bernstei opened 3 weeks ago
0
simplify Vasp wrapper to minimize mangling to ASE Vasp calculator keywords

#317 bernstei closed 3 weeks ago
3
unhelpful error if rdkit is not installed

#316 bernstei closed 1 month ago
1
RDKit is dependency

#315 galjos closed 1 month ago
4
Update Calculators to work with ASE v3.23 Profiles

#314 gelzinyte opened 1 month ago
12
Aims profile update

#313 gelzinyte closed 3 weeks ago
20
Error related to profile

#312 jungsdao closed 1 month ago
2
Refactor code that stores calculator results and updates config_type during generate ops (md, optimize, neb).

#311 bernstei closed 1 month ago
1
`config_type` get concatenated over different operations

#310 jungsdao closed 1 month ago
8
do all of mace fit work in workdir

#309 bernstei closed 1 month ago
0
add standard GPLv2 license

#308 hheenen closed 1 month ago
0
Add yml file for pypi workflow, change dependencies to PyPI releases

#307 hheenen closed 1 month ago
0
CI test fails to import get_cmap

#306 bernstei closed 1 month ago
0
Add yml file for pypi workflow, change dependencies to PyPI releases

#305 hheenen closed 1 month ago
1
Renaming the package

#304 galjos closed 1 month ago
2
enable additional kwargs for "wfl eval <potential> ..."

#303 bernstei closed 2 months ago
0
wfl cli MACECalculator update

#302 bernstei closed 2 months ago
0
Check and exit when MD energy drops too much

#301 bernstei closed 3 months ago
0
MACE fit fix handling of path for foundations_model when workdir is used

#300 bernstei closed 3 months ago
0
error in configset

#299 jungsdao closed 3 months ago
2
Fix github CI workflow that generates docs

#298 bernstei closed 4 months ago
0
Update github CI for docs to use conda's correct version python

#297 bernstei closed 4 months ago
0
NEB implementation

#296 jungsdao closed 4 months ago
28
Coupling NEB with wfl.

#295 jungsdao closed 4 months ago
1
Add remote job test with an Espresso calculator evaluation

#294 bernstei closed 4 months ago
0
Faster reading of ConfigSet that's yielded by ConfigSet.groups()

#293 bernstei closed 4 months ago
0
DFT calculator convergence test

#292 bernstei closed 5 months ago
1
conflict in compatible ASE version?

#291 jungsdao closed 3 months ago
31
Errorr encountered when trying to submit remote jobs.

#290 jungsdao closed 4 months ago
4
Error in MD run (related to rng?)

#289 jungsdao closed 5 months ago
3
Fix group iterator

#288 bernstei closed 5 months ago
0
_ConfigSet_loc geting increasingly nested for no reason

#287 bernstei closed 5 months ago
3
failed calculation doesn't respect user's choice of keep_files

#286 bernstei closed 5 months ago
0
Clean up rng

#285 bernstei closed 5 months ago
0
unexpectedly changed rng state confuses detection of identical jobs

#284 bernstei closed 5 months ago
1
Successful MD job not transferred to local machine

#283 jungsdao closed 5 months ago
21
wait_for_results and fix multiple copies of output configs when interrupted and restarted

#282 bernstei closed 5 months ago
1
duplicate configs in output

#281 bernstei closed 5 months ago
0
Don't adjust cell in optimize FixSymmetry because it breaks calculation caching in PreconLBFGS

#280 bernstei closed 6 months ago
0
mask in cell minim and option to pick just last config from minim

#279 bernstei closed 6 months ago
0
autoparallelization for GPU job.

#278 jungsdao opened 6 months ago
1
Cannot install with poetry

#277 stenczelt closed 1 month ago
6
mace fit wrapper should use function args to set corresponding command line args

#276 bernstei closed 6 months ago
0
Vasp multi calculation

#275 bernstei closed 6 months ago
0
multi-step calculations for DFT

#274 bernstei opened 6 months ago
0
MACE calculator remote

#273 Felixrccs closed 6 months ago
2