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Pull requests: pyiron/pyiron_atomistics

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Pull requests list

Bump phonopy from 2.26.6 to 2.30.1 dependencies Pull requests that update a dependency file minor add functionality in a backward compatible manner
#1602 opened Nov 13, 2024 by dependabot bot Loading…
1
Bump numpy from 1.26.4 to 2.1.3 dependencies Pull requests that update a dependency file major incompatible API changes
#1595 opened Nov 4, 2024 by dependabot bot Loading…
1
Add new class to calculate electronic F from DFT
#1583 opened Oct 10, 2024 by pmrv Loading…
2
Create dataclasses for calc_minimize() and calc_md()
#1571 opened Sep 24, 2024 by jan-janssen • Draft
1
Changes default values for empty states and adds warnings for SPHInX
#1567 opened Sep 17, 2024 by skatnagallu Loading…
9
Sphinx log parser fix
#1556 opened Sep 6, 2024 by skatnagallu Loading…
1
@skatnagallu
12
Remove to_hdf() and from_hdf() from calphy job
#1539 opened Aug 24, 2024 by jan-janssen • Draft
1
Remove to_hdf() and from_hdf() from LAMMPS input class
#1538 opened Aug 24, 2024 by jan-janssen • Draft
1
Add vasp_function() - use VASP job in a functional approach
#1473 opened Jun 30, 2024 by jan-janssen • Draft
1
Parse VASP-ML output format_black reformat the code using the black standard
#1463 opened Jun 21, 2024 by jan-janssen • Draft
Always overwrite eigenvalues
#1419 opened May 16, 2024 by samwaseda • Draft
11
Use input structure for get_number_of_species bug Something isn't working
#1350 opened Mar 1, 2024 by pmrv • Draft
3
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
#1272 opened Dec 26, 2023 by ligerzero-ai • Draft
1
4
new sx structure parser that tolerates unexpected items
#1253 opened Dec 8, 2023 by freyso • Draft
28
Give installation warning when no library potential found code_smell
#1218 opened Nov 23, 2023 by samwaseda • Draft
3
sphinx eigenvalues parser fix
#1209 opened Nov 14, 2023 by ahmedabdelkawy • Draft
vasp_6_4 ML parser - sphinx eigenvalues parser stale
#1175 opened Sep 29, 2023 by ahmedabdelkawy • Draft
1
Use HasHDF in various Vasp objects enhancement New feature or request stale
#1139 opened Aug 22, 2023 by pmrv • Draft
2
Upgrade the aimsgb structure factory
#1123 opened Jul 28, 2023 by usaikia • Draft
18
Murnaghan: Round children names bug Something isn't working enhancement New feature or request integration Start the notebook integration tests for this PR
#1121 opened Jul 25, 2023 by pmrv • Draft
9
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