Merge pull request #1235 from pyiron/updates

Update structuretoolkit, atomistics and pylammpsmpi

.ci_support/environment-notebooks.yml

@@ -11,5 +11,5 @@ dependencies:
 - sphinxdft >=3.0
 - sphinxdft-data
 - iprpy-data
-- pyiron-data >=0.0.22
+- pyiron-data >=0.0.26
 - sqsgenerator

.ci_support/environment.yml

@@ -3,7 +3,7 @@ channels:
 dependencies:
 - aimsgb =1.1.0
 - ase =3.22.1
-- atomistics =0.1.3
+- atomistics =0.1.12
 - coveralls
 - coverage
 - codacy-coverage
@@ -17,10 +17,11 @@ dependencies:
 - phonopy =2.20.0
 - pint =0.22
 - pyiron_base =0.6.9
-- pylammpsmpi =0.2.6
+- pylammpsmpi =0.2.9
 - pyscal =2.10.18
 - scikit-learn =1.3.2
 - scipy =1.11.4
 - seekpath =2.1.0
 - spglib =2.1.0
-- structuretoolkit =0.0.14
+- structuretoolkit =0.0.15
+- python-blosc2  # required by pytables

pyiron_atomistics/atomistics/master/murnaghan.py

@@ -5,7 +5,7 @@
 from __future__ import print_function
 from typing import Optional
 
-from atomistics.shared.thermo.debye import DebyeModel
+from atomistics.workflows.evcurve.debye import DebyeModel
 from atomistics.workflows.evcurve.fit import (
     EnergyVolumeFit,
     fitfunction,

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.shared.thermo.thermo import ThermoBulk as AtomisticsThermoBulk
+from atomistics.workflows.evcurve.thermo import ThermoBulk as AtomisticsThermoBulk
 
 __author__ = "Joerg Neugebauer, Jan Janssen"
 __copyright__ = (

setup.py

@@ -43,7 +43,7 @@
     ]),
     install_requires=[
         'ase==3.22.1',
-        'atomistics==0.1.3',
+        'atomistics==0.1.12',
         'defusedxml==0.7.1',
         'h5py==3.10.0',
         'matplotlib==3.8.2',
@@ -54,12 +54,12 @@
         'phonopy==2.20.0',
         'pint==0.22',
         'pyiron_base==0.6.9',
-        'pylammpsmpi==0.2.6',
+        'pylammpsmpi==0.2.9',
         'scipy==1.11.4',
         'seekpath==2.1.0',
         'scikit-learn==1.3.2',
         'spglib==2.1.0',
-        'structuretoolkit==0.0.14'
+        'structuretoolkit==0.0.15'
     ],
     cmdclass=versioneer.get_cmdclass(),
     package_data={'': ['data/*.csv']},