pack-mm 0.1.0__tar.gz → 0.1.2__tar.gz

{pack_mm-0.1.0 → pack_mm-0.1.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pack-mm
-Version: 0.1.0
+Version: 0.1.2
 Summary: packing materials and molecules in boxes using for machine learnt interatomic potentials
 Author: Alin M. Elena
 Classifier: Programming Language :: Python
@@ -19,10 +19,12 @@ Requires-Dist: typer<1.0.0,>=0.12.5
 Requires-Dist: typer-config<2.0.0,>=1.4.2
 Description-Content-Type: text/markdown
 
+[![PyPI version][pypi-badge]][pypi-link]
 [![Python versions][python-badge]][python-link]
 [![Build Status][ci-badge]][ci-link]
 [![Coverage Status][cov-badge]][cov-link]
 [![License][license-badge]][license-link]
+[![DOI][doi-badge]][doi-link]
 
 # what is packmm
 
@@ -248,6 +250,8 @@ after optimisation
 
 
 
+[doi-link]: https://zenodo.org/badge/latestdoi/937083576
+[doi-badge]: https://zenodo.org/badge/937083576.svg
 [python-badge]: https://img.shields.io/pypi/pyversions/pack-mm.svg
 [python-link]: https://pypi.org/project/pack-mm/
 [ci-badge]: https://github.com/ddmms/pack-mm/actions/workflows/build.yml/badge.svg?branch=main
@@ -256,3 +260,5 @@ after optimisation
 [cov-link]: https://coveralls.io/github/ddmms/pack-mm?branch=main
 [license-badge]: https://img.shields.io/badge/License-MIT-yellow.svg
 [license-link]: https://opensource.org/license/MIT
+[pypi-badge]: https://badge.fury.io/py/pack-mm.svg
+[pypi-link]: https://pypi.org/project/pack-mm/

{pack_mm-0.1.0 → pack_mm-0.1.2}/README.md

@@ -1,7 +1,9 @@
+[![PyPI version][pypi-badge]][pypi-link]
 [![Python versions][python-badge]][python-link]
 [![Build Status][ci-badge]][ci-link]
 [![Coverage Status][cov-badge]][cov-link]
 [![License][license-badge]][license-link]
+[![DOI][doi-badge]][doi-link]
 
 # what is packmm
 
@@ -227,6 +229,8 @@ after optimisation
 
 
 
+[doi-link]: https://zenodo.org/badge/latestdoi/937083576
+[doi-badge]: https://zenodo.org/badge/937083576.svg
 [python-badge]: https://img.shields.io/pypi/pyversions/pack-mm.svg
 [python-link]: https://pypi.org/project/pack-mm/
 [ci-badge]: https://github.com/ddmms/pack-mm/actions/workflows/build.yml/badge.svg?branch=main
@@ -235,3 +239,5 @@ after optimisation
 [cov-link]: https://coveralls.io/github/ddmms/pack-mm?branch=main
 [license-badge]: https://img.shields.io/badge/License-MIT-yellow.svg
 [license-link]: https://opensource.org/license/MIT
+[pypi-badge]: https://badge.fury.io/py/pack-mm.svg
+[pypi-link]: https://pypi.org/project/pack-mm/

{pack_mm-0.1.0 → pack_mm-0.1.2}/pack_mm/core/core.py

@@ -210,7 +210,7 @@ def pack_molecules(
     out_path: str = ".",
     every: int = -1,
     relax_strategy: str = "geometry_optimisation",
-    insert_strategy: str = "random",
+    insert_strategy: str = "mc",
     md_steps: int = 10,
     md_timestep: float = 1.0,
     md_temperature: float = 100.0,
@@ -277,7 +277,7 @@ def pack_molecules(
         sysname = ""
     elif isinstance(system, Atoms):
         sys = system.copy()
-        sysname = sys.get_chemical_formula()
+        sysname = sys.get_chemical_formula() + "+"
     else:
         sys = read(system)
         sysname = Path(system).stem + "+"

{pack_mm-0.1.0 → pack_mm-0.1.2}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "pack-mm"
-version = "0.1.0"
+version = "0.1.2"
 description = "packing materials and molecules in boxes using for machine learnt interatomic potentials"
 authors = [
     { name = "Alin M. Elena" },
@@ -54,7 +54,7 @@ docs = [
     "sphinx-collapse>=0.1.3",
     "sphinx-copybutton<1.0.0,>=0.5.2",
     "data-tutorials",
-    "weas-widget",
+    "weas-widget>=0.1.25",
 ]
 pre-commit = [
     "pre-commit<4.0.0,>=3.6.0",