Merge pull request #271 from pyiron/dependabot/pip/ase-3.23.0

Bump ase from 3.22.1 to 3.23.0

.ci_support/environment-docs.yml

@@ -6,13 +6,13 @@ dependencies:
 - sphinx_rtd_theme
 - myst-parser
 - numpy
-- ase =3.22.1
+- ase =3.23.0
 - coverage
 - numpy =1.26.3
 - scipy =1.13.1
 - spglib =2.4.0
 - phonopy =2.23.1
-- structuretoolkit =0.0.23
+- structuretoolkit =0.0.24
 - seekpath =2.1.0
 - lammps =2023.11.21
 - pandas =2.2.2

.ci_support/environment.yml

@@ -1,12 +1,12 @@
 channels:
 - conda-forge
 dependencies:
-- ase =3.22.1
+- ase =3.23.0
 - coverage
 - numpy =1.26.4
 - scipy =1.13.1
 - spglib =2.4.0
 - phonopy =2.23.1
-- structuretoolkit =0.0.23
+- structuretoolkit =0.0.24
 - seekpath =2.1.0
 - tqdm =4.66.4

binder/environment.yml

@@ -1,12 +1,12 @@
 channels:
 - conda-forge
 dependencies:
-- ase =3.22.1
+- ase =3.23.0
 - numpy =1.26.4
 - scipy =1.13.1
 - spglib =2.4.0
 - phonopy =2.23.1
-- structuretoolkit =0.0.23
+- structuretoolkit =0.0.24
 - seekpath =2.1.0
 - gpaw =24.1.0
 - lammps =2024.02.07

pyproject.toml

@@ -24,7 +24,7 @@ classifiers = [
     "Programming Language :: Python :: 3.12",
 ]
 dependencies = [
-    "ase==3.22.1",
+    "ase==3.23.0",
     "numpy==1.26.4",
     "scipy==1.13.1",
     "spglib==2.4.0",

tests/test_ase_interface/test_evcurve_ase_abinit.py

@@ -1,7 +1,8 @@
+import os
 import shutil
 
 from ase.build import bulk
-from ase.calculators.abinit import Abinit
+from ase.calculators.abinit import Abinit, AbinitProfile
 from ase.units import Ry
 import unittest
 
@@ -47,12 +48,16 @@ def test_calc_evcurve(self):
         result_dict = evaluate_with_ase(
             task_dict=task_dict,
             ase_calculator=Abinit(
-                label="abinit_evcurve",
                 nbands=32,
                 ecut=10 * Ry,
                 kpts=(3, 3, 3),
                 toldfe=1.0e-2,
-                v8_legacy_format=False,
+                profile=AbinitProfile(
+                    command="abinit",
+                    pp_paths=os.path.join(
+                        os.environ["CONDA_PREFIX"], "share/abinit/LDA_FHI"
+                    ),
+                ),
             ),
         )
         fit_dict = workflow.analyse_structures(output_dict=result_dict)

tests/test_ase_interface/test_evcurve_ase_qe.py

@@ -1,7 +1,7 @@
 import shutil
 
 from ase.build import bulk
-from ase.calculators.espresso import Espresso
+from ase.calculators.espresso import Espresso, EspressoProfile
 import unittest
 
 from atomistics.calculators import evaluate_with_ase
@@ -53,6 +53,10 @@ def test_calc_evcurve(self):
                 tstress=True,
                 tprnfor=True,
                 kpts=(3, 3, 3),
+                profile=EspressoProfile(
+                    command="pw.x",
+                    pseudo_dir="tests/static/qe",
+                ),
             ),
         )
         fit_dict = workflow.analyse_structures(output_dict=result_dict)