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pyiron
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pyiron_potentialfit
Fitting machine learning interatomic potentials with pyiron
http://potentials.rub.de
BSD 3-Clause "New" or "Revised" License
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Bump pyiron-snippets from 0.1.1 to 0.1.2
#100
dependabot[bot]
closed
2 months ago
2
Bump pyiron-atomistics from 0.6.1 to 0.6.2
#99
dependabot[bot]
closed
3 months ago
1
Rewrite CLI/Vasp configuration
#98
pmrv
closed
2 months ago
1
Fix typos
#97
pmrv
closed
3 months ago
1
Make iterative create_structure_set clearer
#96
pmrv
closed
3 months ago
2
Bump numpy from 1.26.4 to 2.0.0
#95
dependabot[bot]
closed
2 months ago
2
How to calculate the RMSE for the test set?
#94
jan-janssen
opened
3 months ago
1
TrainingPlots: Add axis labels to energy_distance
#93
pmrv
closed
3 months ago
1
Bump pyiron-atomistics from 0.5.4 to 0.6.1
#92
dependabot[bot]
closed
3 months ago
1
Bump pyiron-base from 0.8.4 to 0.9.1
#91
dependabot[bot]
closed
3 months ago
2
import from snippets
#90
Leimeroth
closed
3 months ago
1
Bump ase from 3.22.1 to 3.23.0
#89
dependabot[bot]
closed
3 months ago
1
Bump scipy from 1.13.0 to 1.13.1
#86
dependabot[bot]
closed
4 months ago
1
Spgfit: Default run time for MLIP fitting too low when using small number of training cells
#85
pmrv
opened
4 months ago
0
Decrease default no of cores in notebook
#84
pmrv
closed
4 months ago
1
Bump matplotlib from 3.8.4 to 3.9.0
#83
dependabot[bot]
closed
2 months ago
1
SpgFit: Add flag to allow POSCAR export
#82
pmrv
closed
4 months ago
0
SpgFit: Fix error metrics
#81
pmrv
closed
4 months ago
0
spin configuration in INCAR
#80
gongyilun
closed
1 month ago
2
Spgfit: Allow to change pseudo potential for calculations.
#79
pmrv
closed
2 months ago
1
Bump pyiron-base from 0.8.3 to 0.8.4
#78
dependabot[bot]
closed
4 months ago
1
fix yaml load issues
#77
srmnitc
closed
4 months ago
2
Bump pyiron-base from 0.8.2 to 0.8.3
#76
dependabot[bot]
closed
4 months ago
2
Bump pyiron-atomistics from 0.5.2 to 0.5.4
#75
dependabot[bot]
closed
4 months ago
2
Bump pyiron-atomistics from 0.5.2 to 0.5.3
#74
dependabot[bot]
closed
4 months ago
3
Add MTP tutorial notebook
#73
pmrv
closed
5 months ago
3
Add space to env files
#72
pmrv
closed
5 months ago
1
Pin atomicrex conda version?
#71
pmrv
opened
5 months ago
0
Updates to Spgfit: Includes example notebook
#70
pmrv
closed
5 months ago
3
fix yaml dump
#69
jyang2009
closed
5 months ago
2
Bump pyiron-atomistics from 0.5.1 to 0.5.2
#68
dependabot[bot]
closed
5 months ago
2
Bump pyiron-base from 0.8.1 to 0.8.2
#67
dependabot[bot]
closed
5 months ago
2
pacemaker job is suddenly not working
#66
jyang2009
closed
5 months ago
2
Is there a specific reason to install runnerase from pypi?
#65
jan-janssen
closed
5 months ago
3
Spgfit: Add library/CLI to generate training data for MLIPs automatically
#64
pmrv
closed
5 months ago
2
Bump pyiron-atomistics from 0.5.0 to 0.5.1
#63
dependabot[bot]
closed
5 months ago
2
Bump pyiron-base from 0.7.9 to 0.8.1
#62
dependabot[bot]
closed
5 months ago
2
Atomixrex-xml-instead-of-poscar
#61
Leimeroth
closed
5 months ago
11
Bump matplotlib from 3.8.3 to 3.8.4
#60
dependabot[bot]
closed
5 months ago
2
Bump scipy from 1.11.4 to 1.13.0
#59
dependabot[bot]
closed
5 months ago
2
Bump pyiron-atomistics from 0.4.16 to 0.5.0
#58
dependabot[bot]
closed
5 months ago
2
Bump pyiron-base from 0.7.9 to 0.8.0
#57
dependabot[bot]
closed
5 months ago
5
Bump pyiron-base from 0.7.9 to 0.7.11
#56
dependabot[bot]
closed
6 months ago
2
Do not crash in convergence_check if error.out missing
#55
pmrv
closed
6 months ago
2
Bump pyiron-base from 0.7.9 to 0.7.10
#54
dependabot[bot]
closed
6 months ago
2
Ensure Species entries are strings
#53
pmrv
closed
7 months ago
2
use project_hdf5 in pacemaker instead of job directly
#52
pmrv
closed
7 months ago
2
Bump pyiron-atomistics from 0.4.16 to 0.4.17
#51
dependabot[bot]
closed
6 months ago
4
Bump numpy from 1.26.2 to 1.26.4
#50
dependabot[bot]
closed
7 months ago
3
Implement from_dict
#49
pmrv
closed
7 months ago
2
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