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Pull requests: pyiron/pyiron_atomistics

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Pull requests list

Bump numpy from 1.26.4 to 2.0.2 dependencies Pull requests that update a dependency file major incompatible API changes python Pull requests that update python code
#1717 opened Apr 21, 2025 by dependabot bot Loading…
Bump mendeleev from 0.19.0 to 1.0.0 dependencies Pull requests that update a dependency file major incompatible API changes python Pull requests that update python code
#1704 opened Mar 24, 2025 by dependabot bot • Draft
Add new class to calculate electronic F from DFT stale
#1583 opened Oct 10, 2024 by pmrv • Draft
3
Create dataclasses for calc_minimize() and calc_md() stale
#1571 opened Sep 24, 2024 by jan-janssen • Draft
2
Changes default values for empty states and adds warnings for SPHInX stale
#1567 opened Sep 17, 2024 by skatnagallu • Draft
10
Remove to_hdf() and from_hdf() from calphy job stale
#1539 opened Aug 24, 2024 by jan-janssen • Draft
2
Remove to_hdf() and from_hdf() from LAMMPS input class stale
#1538 opened Aug 24, 2024 by jan-janssen • Draft
2
Add vasp_function() - use VASP job in a functional approach stale
#1473 opened Jun 30, 2024 by jan-janssen • Draft
2
Parse VASP-ML output format_black reformat the code using the black standard stale
#1463 opened Jun 21, 2024 by jan-janssen • Draft
1
Use input structure for get_number_of_species bug Something isn't working stale
#1350 opened Mar 1, 2024 by pmrv • Draft
4
Fixes non parsing of incar/job metainformation from vasprun format_black reformat the code using the black standard integration Start the notebook integration tests for this PR stale
#1272 opened Dec 26, 2023 by ligerzero-ai • Draft
1
5
new sx structure parser that tolerates unexpected items stale
#1253 opened Dec 8, 2023 by freyso • Draft
29
sphinx eigenvalues parser fix stale
#1209 opened Nov 14, 2023 by ahmedabdelkawy • Draft
1
Upgrade the aimsgb structure factory stale
#1123 opened Jul 28, 2023 by usaikia • Draft
19
Murnaghan: Round children names bug Something isn't working enhancement New feature or request integration Start the notebook integration tests for this PR stale
#1121 opened Jul 25, 2023 by pmrv • Draft
10
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