pack-mm 0.1.1__py3-none-any.whl → 0.1.2__py3-none-any.whl

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-0.1.1.dist-info → pack_mm-0.1.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pack-mm
-Version: 0.1.1
+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-0.1.2.dist-info/RECORD

@@ -0,0 +1,8 @@
+pack_mm-0.1.2.dist-info/METADATA,sha256=ME5GkBaLPiSXWbFBxLltpZBtaYtMSUlnLHP680NNoDk,14082
+pack_mm-0.1.2.dist-info/WHEEL,sha256=thaaA2w1JzcGC48WYufAs8nrYZjJm8LqNfnXFOFyCC4,90
+pack_mm-0.1.2.dist-info/entry_points.txt,sha256=ajKA2oehIa_LCVCP2XTRxV0VNgjGl9c2wYkwk0BasrQ,66
+pack_mm-0.1.2.dist-info/licenses/LICENSE,sha256=ZOYkPdn_vQ8wYJqZnjesow79F_grMbVlHcJ9V91G1pE,1100
+pack_mm/__init__.py,sha256=ct7qfCmTDwhLYip6JKYWRLasmmaGYt0ColbK0CpvYZk,150
+pack_mm/cli/packmm.py,sha256=E63MmBrxvn9g5GQMK5vlyq6CmHL8hgQ8CICeX2N9z1E,6398
+pack_mm/core/core.py,sha256=lFDFIVrt_WAb45c0da_8Sey7Ku21oJqXCUIEtK6j-po,15885
+pack_mm-0.1.2.dist-info/RECORD,,

pack_mm-0.1.1.dist-info/RECORD

@@ -1,8 +0,0 @@
-pack_mm-0.1.1.dist-info/METADATA,sha256=-Hv1zI5_LAmH0iJi37Z4d9xAgepWpXxrRM1DIVz3SmM,13804
-pack_mm-0.1.1.dist-info/WHEEL,sha256=thaaA2w1JzcGC48WYufAs8nrYZjJm8LqNfnXFOFyCC4,90
-pack_mm-0.1.1.dist-info/entry_points.txt,sha256=ajKA2oehIa_LCVCP2XTRxV0VNgjGl9c2wYkwk0BasrQ,66
-pack_mm-0.1.1.dist-info/licenses/LICENSE,sha256=ZOYkPdn_vQ8wYJqZnjesow79F_grMbVlHcJ9V91G1pE,1100
-pack_mm/__init__.py,sha256=ct7qfCmTDwhLYip6JKYWRLasmmaGYt0ColbK0CpvYZk,150
-pack_mm/cli/packmm.py,sha256=E63MmBrxvn9g5GQMK5vlyq6CmHL8hgQ8CICeX2N9z1E,6398
-pack_mm/core/core.py,sha256=vLTdnWaqnIOtkhtLBG9911RxhJMn-DWAWe5GzyFWSdc,15883
-pack_mm-0.1.1.dist-info/RECORD,,