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when loading energies from file cast key string integers into true in… CI Tests #765: Commit 73db5c9 pushed by mjohnson541
January 9, 2025 17:09 3m 3s pynta_mace
pynta_mace
January 9, 2025 17:09 3m 3s
handle isolated case Emin CI Tests #764: Commit 6fa652d pushed by mjohnson541
January 9, 2025 06:12 2m 58s pynta_mace
pynta_mace
January 9, 2025 06:12 2m 58s
properly construct regressor during calculations selection CI Tests #763: Commit 0f60274 pushed by mjohnson541
January 9, 2025 05:56 3m 7s pynta_mace
pynta_mace
January 9, 2025 05:56 3m 7s
fix file operation CI Tests #762: Commit ce6784d pushed by mjohnson541
January 9, 2025 05:45 3m 2s pynta_mace
pynta_mace
January 9, 2025 05:45 3m 2s
adapt configuration energies task to constant single decomposition CI Tests #761: Commit 5ebf05b pushed by mjohnson541
January 9, 2025 04:45 3m 1s pynta_mace
pynta_mace
January 9, 2025 04:45 3m 1s
include vdW bonds in SIDT regressor CI Tests #760: Commit e6ce4cb pushed by mjohnson541
January 9, 2025 04:35 3m 2s pynta_mace
pynta_mace
January 9, 2025 04:35 3m 2s
skip consistency check when searching for vdW in sample extraction CI Tests #759: Commit 270f12e pushed by mjohnson541
January 9, 2025 01:01 3m 5s pynta_mace
pynta_mace
January 9, 2025 01:01 3m 5s
fix brackets in get_bond calls CI Tests #758: Commit c1f9612 pushed by mjohnson541
January 9, 2025 00:53 3m 11s pynta_mace
pynta_mace
January 9, 2025 00:53 3m 11s
fix info loading CI Tests #757: Commit 5933a69 pushed by mjohnson541
January 9, 2025 00:52 2m 18s pynta_mace
pynta_mace
January 9, 2025 00:52 2m 18s
fix TS vdW handling for cov_dep CI Tests #756: Commit 218a63f pushed by mjohnson541
January 9, 2025 00:50 3m 6s pynta_mace
pynta_mace
January 9, 2025 00:50 3m 6s
cycle through reactants,products properly for TSs for cov_dep CI Tests #755: Commit 29592b8 pushed by mjohnson541
January 9, 2025 00:47 2m 59s pynta_mace
pynta_mace
January 9, 2025 00:47 2m 59s
Update funcionalities for ALMACE/MACE CI Tests #754: Commit bf15ab3 pushed by mjohnson541
January 8, 2025 22:41 19s mace_old
mace_old
January 8, 2025 22:41 19s
Update funcionalities for ALMACE/MACE CI Tests #753: Commit 00132c4 pushed by mjohnson541
January 8, 2025 22:41 14s mace
mace
January 8, 2025 22:41 14s
get mace_fnames differently in __init__ CI Tests #752: Commit 06a5643 pushed by mjohnson541
January 8, 2025 22:32 2m 55s pynta_mace
pynta_mace
January 8, 2025 22:32 2m 55s
do not train mace if no training data added yet CI Tests #751: Commit ee15a6f pushed by mjohnson541
January 8, 2025 22:26 3m 3s pynta_mace
pynta_mace
January 8, 2025 22:26 3m 3s
delete "initial_atom" code CI Tests #750: Commit 28548fa pushed by mjohnson541
January 8, 2025 22:20 3m 8s pynta_mace
pynta_mace
January 8, 2025 22:20 3m 8s
Geometry Analysis and Coverage Dependence Part 1 CI Tests #749: Pull request #46 synchronize by mjohnson541
January 8, 2025 20:59 2m 53s cov_dep
cov_dep
January 8, 2025 20:59 2m 53s
handle vdW in coverage dependence 2D extraction functions CI Tests #748: Commit b7fdc1b pushed by mjohnson541
January 8, 2025 20:59 2m 54s cov_dep
cov_dep
January 8, 2025 20:59 2m 54s
add ase pwdft calculator file to pynta CI Tests #747: Commit fe8c53a pushed by sakim8048
December 13, 2024 17:24 3m 23s pynta-pwdft
pynta-pwdft
December 13, 2024 17:24 3m 23s
added conditional statement to import pwdft module to use PWDFT ASE c… CI Tests #746: Commit 0169052 pushed by sakim8048
December 13, 2024 17:17 3m 20s pynta-pwdft
pynta-pwdft
December 13, 2024 17:17 3m 20s
add new class,HFSP,HFSP_noPBC, for OCP CI Tests #745: Commit 6c736c2 pushed by sakim8048
December 13, 2024 17:11 11m 27s pynta_ocp
pynta_ocp
December 13, 2024 17:11 11m 27s
add pwdft ase calculator in ase_pwdft/ folder CI Tests #744: Commit 0a809dc pushed by sakim8048
December 13, 2024 01:02 11m 40s pynta-pwdft
pynta-pwdft
December 13, 2024 01:02 11m 40s
Add restart function and machine keyword option for restart CI Tests #743: Commit ac00616 pushed by sakim8048
December 13, 2024 00:18 11m 6s pynta-pwdft
pynta-pwdft
December 13, 2024 00:18 11m 6s
Add machine keyword to pynta object CI Tests #742: Commit 568941b pushed by sakim8048
December 13, 2024 00:09 11m 30s pynta-pwdft
pynta-pwdft
December 13, 2024 00:09 11m 30s
delete "initial_atom" code CI Tests #741: Commit 4e01011 pushed by mjohnson541
December 10, 2024 00:48 27s pynta_mace
pynta_mace
December 10, 2024 00:48 27s