atomistics 0.3.3__tar.gz → 0.3.4__tar.gz

{atomistics-0.3.3 → atomistics-0.3.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: atomistics
-Version: 0.3.3
+Version: 0.3.4
 Summary: Interfaces for atomistic simulation codes and workflows
 Project-URL: Homepage, https://github.com/pyiron/atomistics
 Project-URL: Documentation, https://atomistics.readthedocs.io
@@ -49,7 +49,7 @@ Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering :: Physics
 Requires-Python: <3.15,>=3.9
 Requires-Dist: ase<=3.26.0,>=3.23.0
-Requires-Dist: numpy<=2.3.4,>=1.26.4
+Requires-Dist: numpy<=2.3.5,>=1.26.4
 Requires-Dist: scipy<=1.16.3,>=1.11.2
 Requires-Dist: spglib<=2.6.0,>=2.0.2
 Provides-Extra: experimental
@@ -62,26 +62,26 @@ Requires-Dist: gpaw<=25.7.0,>=21.6.0; extra == 'gpaw'
 Provides-Extra: lammps
 Requires-Dist: jinja2<=3.1.6,>=2.11.3; extra == 'lammps'
 Requires-Dist: pandas<=2.3.3,>=2.0.3; extra == 'lammps'
-Requires-Dist: pyiron-lammps<=0.4.9,>=0.3.2; extra == 'lammps'
-Requires-Dist: pylammpsmpi<=0.3.6,>=0.2.1; extra == 'lammps'
+Requires-Dist: pyiron-lammps<=0.4.10,>=0.3.2; extra == 'lammps'
+Requires-Dist: pylammpsmpi<=0.3.7,>=0.2.1; extra == 'lammps'
 Provides-Extra: lammps-phonons
 Requires-Dist: dynaphopy<=1.18.0,>=1.17.11; extra == 'lammps-phonons'
 Requires-Dist: jinja2<=3.1.6,>=2.11.3; extra == 'lammps-phonons'
 Requires-Dist: pandas<=2.3.3,>=2.0.3; extra == 'lammps-phonons'
-Requires-Dist: pyiron-lammps<=0.4.9,>=0.3.2; extra == 'lammps-phonons'
-Requires-Dist: pylammpsmpi<=0.3.6,>=0.2.1; extra == 'lammps-phonons'
+Requires-Dist: pyiron-lammps<=0.4.10,>=0.3.2; extra == 'lammps-phonons'
+Requires-Dist: pylammpsmpi<=0.3.7,>=0.2.1; extra == 'lammps-phonons'
 Provides-Extra: phonopy
-Requires-Dist: phonopy<=2.43.6,>=2.20.0; extra == 'phonopy'
+Requires-Dist: phonopy<=2.44.0,>=2.20.0; extra == 'phonopy'
 Requires-Dist: seekpath<=2.1.0,>=1.9.0; extra == 'phonopy'
-Requires-Dist: structuretoolkit<=0.0.37,>=0.0.10; extra == 'phonopy'
+Requires-Dist: structuretoolkit<=0.0.38,>=0.0.10; extra == 'phonopy'
 Provides-Extra: qe
 Requires-Dist: pwtools==1.3.0; extra == 'qe'
 Provides-Extra: sphinxdft
-Requires-Dist: sphinx-parser==0.1.3; extra == 'sphinxdft'
+Requires-Dist: sphinx-parser==0.1.5; extra == 'sphinxdft'
 Provides-Extra: tqdm
 Requires-Dist: tqdm==4.67.1; extra == 'tqdm'
 Provides-Extra: vasp
-Requires-Dist: pyiron-vasp==0.2.15; extra == 'vasp'
+Requires-Dist: pyiron-vasp==0.2.16; extra == 'vasp'
 Description-Content-Type: text/markdown
 
 # atomistics

{atomistics-0.3.3 → atomistics-0.3.4}/atomistics/_version.py

@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
 commit_id: COMMIT_ID
 __commit_id__: COMMIT_ID
 
-__version__ = version = '0.3.3'
-__version_tuple__ = version_tuple = (0, 3, 3)
+__version__ = version = '0.3.4'
+__version_tuple__ = version_tuple = (0, 3, 4)
 
 __commit_id__ = commit_id = None

{atomistics-0.3.3 → atomistics-0.3.4}/atomistics/workflows/phonons/helper.py

@@ -465,8 +465,8 @@ def plot_dos(
     """
     import matplotlib.pyplot as plt
 
-    dos_energies = (phonopy_dict["total_dos_dict"]["frequency_points"],)
-    dos_total = (phonopy_dict["total_dos_dict"]["total_dos"],)
+    dos_energies = phonopy_dict["total_dos_dict"]["frequency_points"]
+    dos_total = phonopy_dict["total_dos_dict"]["total_dos"]
     if axis is None:
         _, axis = plt.subplots(1, 1)
     axis.plot(dos_energies, dos_total, *args, **kwargs)

{atomistics-0.3.3 → atomistics-0.3.4}/pyproject.toml

@@ -26,7 +26,7 @@ classifiers = [
 ]
 dependencies = [
     "ase>=3.23.0,<=3.26.0",
-    "numpy>=1.26.4,<=2.3.4",
+    "numpy>=1.26.4,<=2.3.5",
     "scipy>=1.11.2,<=1.16.3",
     "spglib>=2.0.2,<=2.6.0",
 ]
@@ -39,25 +39,25 @@ Repository = "https://github.com/pyiron/atomistics"
 
 [project.optional-dependencies]
 phonopy = [
-    "phonopy>=2.20.0,<=2.43.6",
+    "phonopy>=2.20.0,<=2.44.0",
     "seekpath>=1.9.0,<=2.1.0",
-    "structuretoolkit>=0.0.10,<=0.0.37",
+    "structuretoolkit>=0.0.10,<=0.0.38",
 ]
 gpaw = [
     "gpaw>=21.6.0,<=25.7.0",
 ]
 lammps = [
-    "pylammpsmpi>=0.2.1,<=0.3.6",
+    "pylammpsmpi>=0.2.1,<=0.3.7",
     "jinja2>=2.11.3,<=3.1.6",
     "pandas>=2.0.3,<=2.3.3",
-    "pyiron_lammps>=0.3.2,<=0.4.9",
+    "pyiron_lammps>=0.3.2,<=0.4.10",
 ]
 lammps_phonons = [
-    "pylammpsmpi>=0.2.1,<=0.3.6",
+    "pylammpsmpi>=0.2.1,<=0.3.7",
     "jinja2>=2.11.3,<=3.1.6",
     "pandas>=2.0.3,<=2.3.3",
     "dynaphopy>=1.17.11,<=1.18.0",
-    "pyiron_lammps>=0.3.2,<=0.4.9",
+    "pyiron_lammps>=0.3.2,<=0.4.10",
 ]
 experimental = [
     "lxml>=4.9.1,<=6.0.2",
@@ -66,7 +66,7 @@ experimental = [
     "requests>=2.24.0,<=2.32.5",
 ]
 sphinxdft = [
-    "sphinx-parser==0.1.3"
+    "sphinx-parser==0.1.5"
 ]
 qe = [
     "pwtools==1.3.0"
@@ -75,7 +75,7 @@ tqdm = [
     "tqdm==4.67.1"
 ]
 vasp = [
-    "pyiron_vasp==0.2.15"
+    "pyiron_vasp==0.2.16"
 ]
 
 [tool.hatch.build]