pyiron/pyiron_atomistics issues and pull requests

#942 - Setting selective dynamics is confusing

Issue - State: open - Opened by Leimeroth about 2 years ago - 6 comments
Labels: question, code_smell

#938 - Store data only in given hdf

Pull Request - State: closed - Opened by samwaseda about 2 years ago - 2 comments
Labels: enhancement, stale, code_smell

#937 - Bump pymatgen from 2022.11.7 to 2023.1.20

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#935 - Bump mp-api from 0.30.5 to 0.30.8

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#928 - Pull structure sorting from sphinx module into generic dft

Pull Request - State: closed - Opened by ligerzero-ai about 2 years ago - 4 comments
Labels: stale

#919 - Tests are probably failing because of numpy 1.24

Issue - State: closed - Opened by jkitchin about 2 years ago - 4 comments
Labels: bug

#915 - NumPy version 1.24.0 pr.create_job not working

Issue - State: closed - Opened by co-dani-f about 2 years ago - 2 comments
Labels: bug

#911 - Plot QHA Free energy-Volume-Temperature curves

Issue - State: closed - Opened by usaikia about 2 years ago - 5 comments

#880 - [new] vasp options

Pull Request - State: closed - Opened by ligerzero-ai about 2 years ago - 8 comments
Labels: stale, format_black

#854 - Add functional style methods to HasStructure

Pull Request - State: closed - Opened by pmrv over 2 years ago - 9 comments
Labels: stale, integration, format_black

#835 - Make Atoms pickle-able

Pull Request - State: closed - Opened by pmrv over 2 years ago - 7 comments
Labels: bug, integration

#826 - using pyiron to perform nudged elastic band calculations

Issue - State: closed - Opened by jyang2009 over 2 years ago - 8 comments
Labels: question

#818 - how to run external executable in pyiron

Issue - State: closed - Opened by usaikia over 2 years ago - 8 comments
Labels: bug

#816 - Allow to configure strains used in Murnaghan

Pull Request - State: closed - Opened by pmrv over 2 years ago - 5 comments
Labels: enhancement, integration, format_black

#760 - Constrained cell relaxation in vasp

Issue - State: closed - Opened by jyang2009 over 2 years ago - 6 comments

#736 - Revert "Raise error when incompatible structures are set on interactive jobs"

Pull Request - State: closed - Opened by niklassiemer over 2 years ago - 2 comments
Labels: integration

#428 - `fix_symmetry` is overwritten

Issue - State: closed - Opened by samwaseda about 3 years ago
Labels: bug

#324 - Unable to collect the outputs from huge dump.out file

Issue - State: closed - Opened by yuyuanjingxuan over 3 years ago - 23 comments
Labels: bug

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GitHub / pyiron/pyiron_atomistics issues and pull requests