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publish_to_pypi.yml
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Update expected number of pass/fail/etc in complete_pytest.tin publish to pypi #244: Commit 353a22d pushed by bernstei
34s v0.3.5
v0.3.5
34s
Merge pull request #363 from libAtoms/autopara_GPU publish to pypi #243: Commit 189111a pushed by bernstei
20s main
main
20s
Update expected number of pass/fail/etc in complete_pytest.tin publish to pypi #242: Commit 353a22d pushed by bernstei
15s autopara_GPU
autopara_GPU
15s
Cleaner use of 'converged = opt.run()' in optimize and neb publish to pypi #241: Commit b69e76f pushed by bernstei
19s autopara_GPU
autopara_GPU
19s
fix LangevinBAOAB import in test_md.py publish to pypi #240: Commit 4de5eab pushed by bernstei
19s autopara_GPU
autopara_GPU
19s
test for wfl.calculator.utils.clean_rundir publish to pypi #239: Commit f0d55e9 pushed by bernstei
16s autopara_GPU
autopara_GPU
16s
Back to opt.converged(None) for wfl.generate.optimize, since PreconLB… publish to pypi #238: Commit 37499b2 pushed by bernstei
17s autopara_GPU
autopara_GPU
17s
lint publish to pypi #237: Commit 8946a61 pushed by bernstei
21s autopara_GPU
autopara_GPU
21s
Fix autopara GPU test publish to pypi #236: Commit 1a2f51b pushed by bernstei
17s autopara_GPU
autopara_GPU
17s
Fix convergence check in optimizers, and skip phono3py tests if not a… publish to pypi #235: Commit 0c8222e pushed by bernstei
21s autopara_GPU
autopara_GPU
21s
Don't use forkserver for autopara pool unless WFL_TORCH_N_GPUS is set publish to pypi #234: Commit c545aac pushed by bernstei
25s autopara_GPU
autopara_GPU
25s
typo publish to pypi #233: Commit 409456e pushed by bernstei
16s autopara_GPU
autopara_GPU
16s
Refactor clean_rundir and related publish to pypi #232: Commit ab9e460 pushed by bernstei
13s autopara_GPU
autopara_GPU
13s
Switch all tests to ase LangevinBOAB, and fix missing gpu_id_queue wh… publish to pypi #231: Commit fa89458 pushed by bernstei
34s autopara_GPU
autopara_GPU
34s
Enable assigning of specific GPUs to each autopara python subprocess … publish to pypi #230: Commit 41bd2be pushed by bernstei
19s autopara_GPU
autopara_GPU
19s
Better error when unknown integrator is passed to md publish to pypi #229: Commit 4d89ec5 pushed by bernstei
5m 38s main
main
5m 38s
Switch docs CI to python 3.10, required for ASE publish to pypi #228: Commit 948c0ec pushed by bernstei
25s main
main
25s
line wrap publish to pypi #227: Commit 368b381 pushed by bernstei
24s main
main
24s
Switch to ASE LangevinBAOAB publish to pypi #226: Commit 92992a8 pushed by bernstei
24s main
main
24s
Fix error message with pressure and no temperature_tau publish to pypi #225: Commit 996f526 pushed by bernstei
21s main
main
21s
Merge pull request #362 from libAtoms/MD_Langevin_BAOAB publish to pypi #224: Commit f5096b0 pushed by bernstei
43s v0.3.4
v0.3.4
43s
Merge pull request #362 from libAtoms/MD_Langevin_BAOAB publish to pypi #223: Commit f5096b0 pushed by bernstei
13s main
main
13s
comments in CI pytests publish to pypi #222: Commit 4b38853 pushed by bernstei
18s MD_Langevin_BAOAB
MD_Langevin_BAOAB
18s
flake8 typo publish to pypi #221: Commit b15ef3a pushed by bernstei
20s MD_Langevin_BAOAB
MD_Langevin_BAOAB
20s
fix handling of default logger_kwargs publish to pypi #220: Commit 43bce6f pushed by bernstei
17s MD_Langevin_BAOAB
MD_Langevin_BAOAB
17s