From 4fbd75fe57527ad2cd646aec636139c9349d8a33 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Tue, 22 Feb 2022 21:23:22 +0100 Subject: [PATCH 1/4] Bump pyiron_base to 0.5.6 and update changelog --- CHANGELOG.md | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7c5be5751..4973607dc 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,15 @@ # Unreleased +# pyiron_atomistics-0.2.38 + +- Store VASP volumes as numpy arrays ([#546](https://github.com/pyiron/pyiron_atomistics/pull/546)) +- Adjust n_print to be at most max_iter in calc_minimize ([#541](https://github.com/pyiron/pyiron_atomistics/pull/541)) +- Check SPHInX output class format_black integration ([#534](https://github.com/pyiron/pyiron_atomistics/pull/534)) +- Improve Murngahan ([#531](https://github.com/pyiron/pyiron_atomistics/pull/531)) +- Revert "include DataConatiner check" ([#533](https://github.com/pyiron/pyiron_atomistics/pull/533)) +- include DataConatiner check ([#514](https://github.com/pyiron/pyiron_atomistics/pull/514)) +- Dependency updates: [#538](https://github.com/pyiron/pyiron_atomistics/pull/538), [#537](https://github.com/pyiron/pyiron_atomistics/pull/537), [#536](https://github.com/pyiron/pyiron_atomistics/pull/536), [#543](https://github.com/pyiron/pyiron_atomistics/pull/543) + # pyiron_atomistics-0.2.37 - Remove _QhullUser import ([#527](https://github.com/pyiron/pyiron_atomistics/pull/527)) From 624ccc87678816ea052271eba49d0981393c0c97 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Tue, 22 Feb 2022 21:24:08 +0100 Subject: [PATCH 2/4] Update environment.yml --- .ci_support/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index 4e8ab0293..cec02148d 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -16,7 +16,7 @@ dependencies: - pandas =1.4.1 - phonopy =2.13.1 - pint =0.18 -- pyiron_base =0.5.5 +- pyiron_base =0.5.6 - pymatgen =2022.2.10 - pyscal =2.10.15 - pytables =3.7.0 From 7f4646c4532ad8d3e2c5ac4ea511b3fbc5e4e994 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Tue, 22 Feb 2022 21:24:28 +0100 Subject: [PATCH 3/4] Update setup.py --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 55cec3e47..101e598ef 100644 --- a/setup.py +++ b/setup.py @@ -40,7 +40,7 @@ 'pandas==1.4.1', 'phonopy==2.13.1', 'pint==0.18', - 'pyiron_base==0.5.5', + 'pyiron_base==0.5.6', 'pymatgen==2022.2.10', 'scipy==1.8.0', 'seekpath==2.0.1', From ffb1268181f3ce711c7e1adbfc5874e5431b2c2e Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Tue, 22 Feb 2022 22:29:12 +0100 Subject: [PATCH 4/4] include self in changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4973607dc..159740a00 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,7 +8,7 @@ - Improve Murngahan ([#531](https://github.com/pyiron/pyiron_atomistics/pull/531)) - Revert "include DataConatiner check" ([#533](https://github.com/pyiron/pyiron_atomistics/pull/533)) - include DataConatiner check ([#514](https://github.com/pyiron/pyiron_atomistics/pull/514)) -- Dependency updates: [#538](https://github.com/pyiron/pyiron_atomistics/pull/538), [#537](https://github.com/pyiron/pyiron_atomistics/pull/537), [#536](https://github.com/pyiron/pyiron_atomistics/pull/536), [#543](https://github.com/pyiron/pyiron_atomistics/pull/543) +- Dependency updates: [#538](https://github.com/pyiron/pyiron_atomistics/pull/538), [#537](https://github.com/pyiron/pyiron_atomistics/pull/537), [#536](https://github.com/pyiron/pyiron_atomistics/pull/536), [#543](https://github.com/pyiron/pyiron_atomistics/pull/543), [#548](https://github.com/pyiron/pyiron_atomistics/pull/548) # pyiron_atomistics-0.2.37