atomistics 0.3.0__tar.gz → 0.3.2__tar.gz

{atomistics-0.3.0 → atomistics-0.3.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: atomistics
-Version: 0.3.0
+Version: 0.3.2
 Summary: Interfaces for atomistic simulation codes and workflows
 Project-URL: Homepage, https://github.com/pyiron/atomistics
 Project-URL: Documentation, https://atomistics.readthedocs.io
@@ -45,42 +45,43 @@ Classifier: Programming Language :: Python :: 3.9
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering :: Physics
-Requires-Python: <3.13,>=3.9
+Requires-Python: <3.15,>=3.9
 Requires-Dist: ase<=3.26.0,>=3.23.0
-Requires-Dist: numpy<=2.3.3,>=1.26.4
-Requires-Dist: scipy<=1.15.2,>=1.11.2
+Requires-Dist: numpy<=2.3.4,>=1.26.4
+Requires-Dist: scipy<=1.16.3,>=1.11.2
 Requires-Dist: spglib<=2.6.0,>=2.0.2
 Provides-Extra: experimental
 Requires-Dist: lxml<=6.0.2,>=4.9.1; extra == 'experimental'
 Requires-Dist: mendeleev<=1.1.0,>=0.12.0; extra == 'experimental'
-Requires-Dist: pandas<=2.3.2,>=2.0.3; extra == 'experimental'
+Requires-Dist: pandas<=2.3.3,>=2.0.3; extra == 'experimental'
 Requires-Dist: requests<=2.32.5,>=2.24.0; extra == 'experimental'
 Provides-Extra: gpaw
 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<=2.3.2,>=2.0.3; extra == 'lammps'
-Requires-Dist: pyiron-lammps<=0.4.7,>=0.3.2; extra == 'lammps'
-Requires-Dist: pylammpsmpi<=0.3.3,>=0.2.1; 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'
 Provides-Extra: lammps-phonons
-Requires-Dist: dynaphopy<=1.17.16,>=1.17.11; 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<=2.3.2,>=2.0.3; extra == 'lammps-phonons'
-Requires-Dist: pyiron-lammps<=0.4.7,>=0.3.2; extra == 'lammps-phonons'
-Requires-Dist: pylammpsmpi<=0.3.3,>=0.2.1; 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'
 Provides-Extra: phonopy
 Requires-Dist: phonopy<=2.43.2,>=2.20.0; extra == 'phonopy'
 Requires-Dist: seekpath<=2.1.0,>=1.9.0; extra == 'phonopy'
-Requires-Dist: structuretoolkit<=0.0.35,>=0.0.10; extra == 'phonopy'
+Requires-Dist: structuretoolkit<=0.0.36,>=0.0.10; extra == 'phonopy'
 Provides-Extra: qe
 Requires-Dist: pwtools==1.3.0; extra == 'qe'
 Provides-Extra: sphinxdft
-Requires-Dist: sphinx-parser==0.1.0; extra == 'sphinxdft'
+Requires-Dist: sphinx-parser==0.1.3; extra == 'sphinxdft'
 Provides-Extra: tqdm
 Requires-Dist: tqdm==4.67.1; extra == 'tqdm'
 Provides-Extra: vasp
-Requires-Dist: pyiron-vasp==0.2.13; extra == 'vasp'
+Requires-Dist: pyiron-vasp==0.2.15; extra == 'vasp'
 Description-Content-Type: text/markdown
 
 # atomistics

{atomistics-0.3.0 → atomistics-0.3.2}/atomistics/_version.py

@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
 commit_id: COMMIT_ID
 __commit_id__: COMMIT_ID
 
-__version__ = version = '0.3.0'
-__version_tuple__ = version_tuple = (0, 3, 0)
+__version__ = version = '0.3.2'
+__version_tuple__ = version_tuple = (0, 3, 2)
 
 __commit_id__ = commit_id = None

{atomistics-0.3.0 → atomistics-0.3.2}/atomistics/calculators/lammps/libcalculator.py

@@ -436,6 +436,7 @@ def calc_molecular_dynamics_langevin_with_lammpslib(
             Tstart=Tstart,
             Tstop=Tstop,
             Tdamp=Tdamp,
+            seed=seed,
             timestep=timestep,
         )
     run_str = LAMMPS_RUN + "\n"

{atomistics-0.3.0 → atomistics-0.3.2}/pyproject.toml

@@ -11,7 +11,7 @@ authors = [
 readme = "README.md"
 license = { file = "LICENSE" }
 keywords = ["pyiron"]
-requires-python = ">=3.9, <3.13"
+requires-python = ">=3.9, <3.15"
 classifiers = [
     "Development Status :: 5 - Production/Stable",
     "Topic :: Scientific/Engineering :: Physics",
@@ -22,11 +22,12 @@ classifiers = [
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
 ]
 dependencies = [
     "ase>=3.23.0,<=3.26.0",
-    "numpy>=1.26.4,<=2.3.3",
-    "scipy>=1.11.2,<=1.15.2",
+    "numpy>=1.26.4,<=2.3.4",
+    "scipy>=1.11.2,<=1.16.3",
     "spglib>=2.0.2,<=2.6.0",
 ]
 dynamic = ["version"]
@@ -40,32 +41,32 @@ Repository = "https://github.com/pyiron/atomistics"
 phonopy = [
     "phonopy>=2.20.0,<=2.43.2",
     "seekpath>=1.9.0,<=2.1.0",
-    "structuretoolkit>=0.0.10,<=0.0.35",
+    "structuretoolkit>=0.0.10,<=0.0.36",
 ]
 gpaw = [
     "gpaw>=21.6.0,<=25.7.0",
 ]
 lammps = [
-    "pylammpsmpi>=0.2.1,<=0.3.3",
+    "pylammpsmpi>=0.2.1,<=0.3.6",
     "jinja2>=2.11.3,<=3.1.6",
-    "pandas>=2.0.3,<=2.3.2",
-    "pyiron_lammps>=0.3.2,<=0.4.7",
+    "pandas>=2.0.3,<=2.3.3",
+    "pyiron_lammps>=0.3.2,<=0.4.9",
 ]
 lammps_phonons = [
-    "pylammpsmpi>=0.2.1,<=0.3.3",
+    "pylammpsmpi>=0.2.1,<=0.3.6",
     "jinja2>=2.11.3,<=3.1.6",
-    "pandas>=2.0.3,<=2.3.2",
-    "dynaphopy>=1.17.11,<=1.17.16",
-    "pyiron_lammps>=0.3.2,<=0.4.7",
+    "pandas>=2.0.3,<=2.3.3",
+    "dynaphopy>=1.17.11,<=1.18.0",
+    "pyiron_lammps>=0.3.2,<=0.4.9",
 ]
 experimental = [
     "lxml>=4.9.1,<=6.0.2",
     "mendeleev>=0.12.0,<=1.1.0",
-    "pandas>=2.0.3,<=2.3.2",
+    "pandas>=2.0.3,<=2.3.3",
     "requests>=2.24.0,<=2.32.5",
 ]
 sphinxdft = [
-    "sphinx-parser==0.1.0"
+    "sphinx-parser==0.1.3"
 ]
 qe = [
     "pwtools==1.3.0"
@@ -74,7 +75,7 @@ tqdm = [
     "tqdm==4.67.1"
 ]
 vasp = [
-    "pyiron_vasp==0.2.13"
+    "pyiron_vasp==0.2.15"
 ]
 
 [tool.hatch.build]