dimer-builder-step 2026.6.30__py2.py3-none-any.whl

dimer_builder_step/__init__.py

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+# -*- coding: utf-8 -*-
+
+"""
+dimer_builder_step
+A SEAMM plug-in for Dimer Builder
+"""
+
+# Bring up the classes so that they appear to be directly in
+# the dimer_builder_step package.
+
+from .dimer_builder import DimerBuilder  # noqa: F401, E501
+from .dimer_builder_parameters import DimerBuilderParameters  # noqa: F401, E501
+from .dimer_builder_step import DimerBuilderStep  # noqa: F401, E501
+from .tk_dimer_builder import TkDimerBuilder  # noqa: F401, E501
+
+from .metadata import metadata  # noqa: F401
+
+# Handle versioneer
+from ._version import get_versions
+
+__author__ = "Paul Saxe"
+__email__ = "psaxe@molssi.org"
+versions = get_versions()
+__version__ = versions["version"]
+__git_revision__ = versions["full-revisionid"]
+del get_versions, versions

dimer_builder_step/_version.py

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+
+# This file was generated by 'versioneer.py' (0.18) 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": "2026-06-30T21:41:48-0400",
+ "dirty": false,
+ "error": null,
+ "full-revisionid": "0f7ee6983409f7564c08ee718371c490bb17d613",
+ "version": "2026.6.30"
+}
+'''  # END VERSION_JSON
+
+
+def get_versions():
+    return json.loads(version_json)

dimer_builder_step/data/properties.csv

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+Property,Type,Units,Description,URL
+dimer separation#DimerBuilder#scan,float,Å,The center-to-center separation of the fixed and movable groups,
+dimer gap#DimerBuilder#scan,float,Å,The gap beyond the van der Waals contact distance (negative is overlap),
+dimer orientation#DimerBuilder#scan,int,,The index of the random relative orientation this configuration belongs to,
+approach theta#DimerBuilder#scan,float,degree,The polar angle of the fixed-to-movable displacement vector,
+approach phi#DimerBuilder#scan,float,degree,The azimuthal angle of the fixed-to-movable displacement vector,
+movable alpha#DimerBuilder#scan,float,degree,The first ZYZ Euler angle of the movable group relative to its principal axes,
+movable beta#DimerBuilder#scan,float,degree,The second ZYZ Euler angle of the movable group relative to its principal axes,
+movable gamma#DimerBuilder#scan,float,degree,The third ZYZ Euler angle of the movable group relative to its principal axes,

dimer_builder_step/data/references.bib

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+This is an initial library of BibTex references for the dimer_builder_step plug-in for SEAMM,
+generated automatically by the cookiecutter. You may wish to edit the first entry to correct some
+of the information.
+
+Add other references to the end of the file and add code in the plug-in to cite the references as
+appropriate. This is done with code like this:
+
+        self.references.cite(
+            raw=self._bibliography['doi:10.1002/jcc.21224'],
+            alias='packmol',
+            module='packmol_step',
+            level=1,
+            note='The principle PACKMOL citation.'
+        )
+
+which is typically in the run() method of the plug-in.
+
+The base node class in SEAMM automatically reads this list of references into a dictionary in
+self._bibliography with the key being the key of the BibTex entry -- usually the name on the
+first line of the entry after the 'article' or 'misc' (for software) keyword.
+
+See the documentation for the Reference Handler for the other arguments to cite().
+
+# End of initial comments #
+
+# This is the citation for this plug-in, generated and used automatically.
+# You might need to edit the author, address, etc. The month, year and version fields
+# are automatically filled in with information about current version of the plug-in.
+# This is handled in seamm/nody.py, the run() method.
+
+@Misc{dimer_builder_step,
+	author = {Paul Saxe},
+	title = {Dimer Builder plug-in for SEAMM},
+	month = {$month},
+	year = {$year},
+	organization = {molssi-seamm},
+	url = {https://github.com/molssi-seamm/dimer_builder_step },
+	address = {USA},
+	version = {$version}
+}
+
+# mendeleev provides the van der Waals radii used to estimate the contact
+# distance for the radial scan.
+
+@Misc{mendeleev,
+	author = {Mentel, Łukasz},
+	title = {mendeleev -- A Python resource for properties of chemical elements, ions and isotopes},
+	year = {2014},
+	url = {https://github.com/lmmentel/mendeleev}
+}