From 1a761955f853bb8c4c2b2c366684b748318501dc Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 11 Sep 2023 08:07:48 +0000 Subject: [PATCH 1/6] Bump atomistics from 0.0.3 to 0.0.4 Bumps [atomistics](https://github.com/pyiron/atomistics) from 0.0.3 to 0.0.4. - [Release notes](https://github.com/pyiron/atomistics/releases) - [Commits](https://github.com/pyiron/atomistics/compare/atomistics-0.0.3...atomistics-0.0.4) --- updated-dependencies: - dependency-name: atomistics dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index b9bd50e9a..7d8e6309b 100644 --- a/setup.py +++ b/setup.py @@ -43,7 +43,7 @@ ]), install_requires=[ 'ase==3.22.1', - 'atomistics==0.0.3', + 'atomistics==0.0.4', 'defusedxml==0.7.1', 'h5py==3.9.0', 'matplotlib==3.7.2', From 5aa9e04fc88183dd7e233e46510af63ca58bdd6a Mon Sep 17 00:00:00 2001 From: pyiron-runner Date: Mon, 11 Sep 2023 08:24:00 +0000 Subject: [PATCH 2/6] [dependabot skip] Update environment --- .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 a0b32eacf..a9d4cf1c3 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -2,7 +2,7 @@ channels: - conda-forge dependencies: - ase =3.22.1 -- atomistics =0.0.3 +- atomistics =0.0.4 - coveralls - coverage - codacy-coverage From 42058249c5ec2bcb8fed98628ff0e5b5658d5b35 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 11 Sep 2023 11:24:09 +0200 Subject: [PATCH 3/6] Fix import --- pyiron_atomistics/atomistics/master/murnaghan.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pyiron_atomistics/atomistics/master/murnaghan.py b/pyiron_atomistics/atomistics/master/murnaghan.py index b8138ca7b..86a89b3f9 100644 --- a/pyiron_atomistics/atomistics/master/murnaghan.py +++ b/pyiron_atomistics/atomistics/master/murnaghan.py @@ -5,14 +5,14 @@ from __future__ import print_function from typing import Optional -from atomistics.thermo.debye import DebyeModel -from atomistics.evcurve.fit import ( +from atomistics.shared.thermo.debye import DebyeModel +from atomistics.workflows.evcurve.fit import ( EnergyVolumeFit, fitfunction, get_error, fit_leastsq_eos, ) -from atomistics.evcurve.calculator import _strain_axes +from atomistics.workflows.evcurve.workflow import _strain_axes import matplotlib.pyplot as plt import numpy as np From 8c7109fadfe2fe4da9593ad84af09f10734e5c3f Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 11 Sep 2023 12:07:14 +0200 Subject: [PATCH 4/6] 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 a9d4cf1c3..77fae4b8f 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -2,7 +2,7 @@ channels: - conda-forge dependencies: - ase =3.22.1 -- atomistics =0.0.4 +- atomistics =0.0.5 - coveralls - coverage - codacy-coverage From 03e519d33b0f9873129742b3a094b8653af11c72 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 11 Sep 2023 12:07:29 +0200 Subject: [PATCH 5/6] Update setup.py --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 7d8e6309b..00de56656 100644 --- a/setup.py +++ b/setup.py @@ -43,7 +43,7 @@ ]), install_requires=[ 'ase==3.22.1', - 'atomistics==0.0.4', + 'atomistics==0.0.5', 'defusedxml==0.7.1', 'h5py==3.9.0', 'matplotlib==3.7.2', From 87ee63015a675dad9d7b3689676e9092505f4d14 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Mon, 11 Sep 2023 13:43:22 +0200 Subject: [PATCH 6/6] Update thermo_bulk.py --- pyiron_atomistics/atomistics/thermodynamics/thermo_bulk.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron_atomistics/atomistics/thermodynamics/thermo_bulk.py b/pyiron_atomistics/atomistics/thermodynamics/thermo_bulk.py index e405ed5cc..5c59b23d9 100644 --- a/pyiron_atomistics/atomistics/thermodynamics/thermo_bulk.py +++ b/pyiron_atomistics/atomistics/thermodynamics/thermo_bulk.py @@ -2,7 +2,7 @@ # Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department # Distributed under the terms of "New BSD License", see the LICENSE file. -from atomistics.thermo.thermo import ThermoBulk as AtomisticsThermoBulk +from atomistics.shared.thermo.thermo import ThermoBulk as AtomisticsThermoBulk __author__ = "Joerg Neugebauer, Jan Janssen" __copyright__ = (