embasi 0.1.0__tar.gz

embasi-0.1.0/.gitignore

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+**/__pycache__*
+/dist
+/asiembedding.egg-info
+/build
+doc/build/

embasi-0.1.0/LICENSE

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+MIT License
+
+Copyright (c) 2024 Gabriel A. Bramley
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

embasi-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: embasi
+Version: 0.1.0
+Summary: A generalised workflow for QM/QM Embedding
+Author-email: Gabriel Bramley <BramleyG@cardiff.ac.uk>
+License: MIT License
+        
+        Copyright (c) 2024 Gabriel A. Bramley
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy
+        of this software and associated documentation files (the "Software"), to deal
+        in the Software without restriction, including without limitation the rights
+        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+        copies of the Software, and to permit persons to whom the Software is
+        furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all
+        copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+        SOFTWARE.
+Project-URL: Homepage, https://github.com/logsdail/EmbASI
+Project-URL: Issues, https://github.com/logsdail/EmbASI/issues
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: ase==3.24.0
+Requires-Dist: asi4py>=1.4.1
+Dynamic: license-file
+
+# EmbASI
+
+EmbASI is a python-based wrapper for QM/QM embedding simulations using the ASI (Atomic Simulation Interface). The wrapper handles communication between QM code library calls through C-based callbacks, and imports/exports relevant matices such as density matrices and hamiltonians required for embedding schemes such as Projection-Based Embedding (PbE). Atomic information is communicated through Atomic Simulation Environment (ASE) atoms objects.
+
+# Supported QM Pakage(s)
+
+- FHI-aims
+
+# Requires
+
+- Python >=3.8
+- ASE <=2.3.1
+- asi4py (Bespoke version currently)
+- Shared-object library for relevant QM driver

embasi-0.1.0/README.md

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+# EmbASI
+
+EmbASI is a python-based wrapper for QM/QM embedding simulations using the ASI (Atomic Simulation Interface). The wrapper handles communication between QM code library calls through C-based callbacks, and imports/exports relevant matices such as density matrices and hamiltonians required for embedding schemes such as Projection-Based Embedding (PbE). Atomic information is communicated through Atomic Simulation Environment (ASE) atoms objects.
+
+# Supported QM Pakage(s)
+
+- FHI-aims
+
+# Requires
+
+- Python >=3.8
+- ASE <=2.3.1
+- asi4py (Bespoke version currently)
+- Shared-object library for relevant QM driver

embasi-0.1.0/docs/Makefile

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+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS    ?=
+SPHINXBUILD   ?= sphinx-build
+SOURCEDIR     = .
+BUILDDIR      = _build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+	@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)

embasi-0.1.0/docs/_build/html/.buildinfo

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+# Sphinx build info version 1
+# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: e2a322a3219f408affe635deab923b0b
+tags: 645f666f9bcd5a90fca523b33c5a78b7