namdtools 0.2.dev47__tar.gz → 0.3.0__tar.gz

{namdtools-0.2.dev47 → namdtools-0.3.0}/MANIFEST.in

@@ -1,3 +1,2 @@
 recursive-include namdtools *.c *.pyf *.f90 *.pyx *.yml
 include requirements.txt
-include version.yml

namdtools-0.3.0/PKG-INFO

@@ -0,0 +1,18 @@
+Metadata-Version: 2.2
+Name: namdtools
+Version: 0.3.0
+Summary: A Python interface to NAMD
+Home-page: https://www.lockhartlab.org
+Author: C. Lockhart
+Author-email: clockha2@gmu.edu
+Requires-Dist: Cython
+Requires-Dist: numpy
+Requires-Dist: pandas
+Requires-Dist: pyyaml>=5.3
+Requires-Dist: scipy
+Requires-Dist: sympy
+Dynamic: author
+Dynamic: author-email
+Dynamic: home-page
+Dynamic: requires-dist
+Dynamic: summary

namdtools-0.3.0/README.md

@@ -0,0 +1,26 @@
+
+a Python interface to NAMD  
+http://www.ks.uiuc.edu/Research/namd/
+
+<!--*master:*-->
+<span style="white-space: nowrap;">
+    <a href="https://pypi.org/project/namdtools/"><img src="https://img.shields.io/pypi/v/namdtools" /></a>
+    <a href="https://travis-ci.com/github/LockhartLab/namdtools"><img src="https://img.shields.io/travis/com/lockhartlab/namdtools/master" /></a>
+</span>
+
+<hr>
+
+note that this package is **still in development**  
+at this stage, I'm only building thing as they come to mind  
+version 1.0 will be the first major release  
+until then, consider this code heavily volatile
+
+yet, install simply by calling ```pip install namdtools```
+
+<hr>
+
+Related Packages
+----------------
+https://github.com/sunhwan/NAMD-replica  
+https://github.com/bio-phys/MDBenchmark  
+https://github.com/radakb/pynamd/

namdtools-0.3.0/namdtools/__init__.py

@@ -0,0 +1,12 @@
+
+from . import analysis
+from .analysis import *
+
+from . import io
+from .io import *
+
+__all__ = analysis.__all__
+__all__.extend(io.__all__)
+
+from . import _version
+__version__ = _version.get_versions()['version']

namdtools-0.3.0/namdtools/_version.py

@@ -0,0 +1,21 @@
+
+# This file was generated by 'versioneer.py' (0.28) from
+# revision-control system data, or from the parent directory name of an
+# unpacked source archive. Distribution tarballs contain a pre-generated copy
+# of this file.
+
+import json
+
+version_json = '''
+{
+ "date": "2025-11-01T21:25:41-0400",
+ "dirty": true,
+ "error": null,
+ "full-revisionid": "fa78589176a151b6ce51f902af0b460842c08776",
+ "version": "0.3.0"
+}
+'''  # END VERSION_JSON
+
+
+def get_versions():
+    return json.loads(version_json)