atomrdf 0.4.0__tar.gz

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Files changed (37) hide show
  1. atomrdf-0.4.0/LICENSE +21 -0
  2. atomrdf-0.4.0/MANIFEST.in +1 -0
  3. atomrdf-0.4.0/PKG-INFO +40 -0
  4. atomrdf-0.4.0/README.md +18 -0
  5. atomrdf-0.4.0/atomrdf/__init__.py +3 -0
  6. atomrdf-0.4.0/atomrdf/data/asmo.owl +1087 -0
  7. atomrdf-0.4.0/atomrdf/data/cmso.owl +1279 -0
  8. atomrdf-0.4.0/atomrdf/data/element.yml +61 -0
  9. atomrdf-0.4.0/atomrdf/data/pldo.owl +541 -0
  10. atomrdf-0.4.0/atomrdf/data/podo.owl +428 -0
  11. atomrdf-0.4.0/atomrdf/encoder.py +16 -0
  12. atomrdf-0.4.0/atomrdf/graph.py +547 -0
  13. atomrdf-0.4.0/atomrdf/json_io.py +24 -0
  14. atomrdf-0.4.0/atomrdf/network/__init__.py +0 -0
  15. atomrdf-0.4.0/atomrdf/network/network.py +271 -0
  16. atomrdf-0.4.0/atomrdf/network/ontology.py +51 -0
  17. atomrdf-0.4.0/atomrdf/network/parser.py +247 -0
  18. atomrdf-0.4.0/atomrdf/network/patch.py +28 -0
  19. atomrdf-0.4.0/atomrdf/network/term.py +238 -0
  20. atomrdf-0.4.0/atomrdf/properties.py +165 -0
  21. atomrdf-0.4.0/atomrdf/stores.py +64 -0
  22. atomrdf-0.4.0/atomrdf/structure.py +900 -0
  23. atomrdf-0.4.0/atomrdf/visualize.py +152 -0
  24. atomrdf-0.4.0/atomrdf/workflow/__init__.py +2 -0
  25. atomrdf-0.4.0/atomrdf/workflow/pyiron.py +241 -0
  26. atomrdf-0.4.0/atomrdf/workflow/workflow.py +297 -0
  27. atomrdf-0.4.0/atomrdf.egg-info/PKG-INFO +40 -0
  28. atomrdf-0.4.0/atomrdf.egg-info/SOURCES.txt +35 -0
  29. atomrdf-0.4.0/atomrdf.egg-info/dependency_links.txt +1 -0
  30. atomrdf-0.4.0/atomrdf.egg-info/not-zip-safe +1 -0
  31. atomrdf-0.4.0/atomrdf.egg-info/requires.txt +10 -0
  32. atomrdf-0.4.0/atomrdf.egg-info/top_level.txt +1 -0
  33. atomrdf-0.4.0/setup.cfg +4 -0
  34. atomrdf-0.4.0/setup.py +26 -0
  35. atomrdf-0.4.0/tests/test_encoder_and_write.py +18 -0
  36. atomrdf-0.4.0/tests/test_graph.py +24 -0
  37. atomrdf-0.4.0/tests/test_structuregraph.py +25 -0
atomrdf-0.4.0/LICENSE ADDED
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+ MIT License
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+
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+ Copyright (c) 2023 pyscal
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+
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+ Permission is hereby granted, free of charge, to any person obtaining a copy
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+ of this software and associated documentation files (the "Software"), to deal
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+ in the Software without restriction, including without limitation the rights
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+ to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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+ copies of the Software, and to permit persons to whom the Software is
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+ furnished to do so, subject to the following conditions:
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+
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+ The above copyright notice and this permission notice shall be included in all
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+ copies or substantial portions of the Software.
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+
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+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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+ IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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+ FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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+ AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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+ LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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+ SOFTWARE.
atomrdf-0.4.0/MANIFEST.in ADDED
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+ include atomrdf/data/*.??l
atomrdf-0.4.0/PKG-INFO ADDED
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+ Metadata-Version: 2.1
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+ Name: atomrdf
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+ Version: 0.4.0
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+ Summary: Ontology based structural manipulation and quering
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+ Home-page: https://pyscal.org
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+ Download-URL: https://github.com/pyscal/atomrdf
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+ Author: Abril Azocar Guzman, Sarath Menon
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+ Author-email: sarath.menon@pyscal.org
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+ Classifier: Programming Language :: Python :: 3
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+ Description-Content-Type: text/markdown
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+ License-File: LICENSE
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+ Requires-Dist: numpy
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+ Requires-Dist: ase
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+ Requires-Dist: rdflib
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+ Requires-Dist: pyyaml
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+ Requires-Dist: graphviz
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+ Requires-Dist: networkx
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+ Requires-Dist: pyscal3
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+ Requires-Dist: spglib
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+ Requires-Dist: pandas
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+ Requires-Dist: owlready2
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+
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+ # atomRDF
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+
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+ > [!NOTE]
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+ > `atomRDF` was previously called `pyscal-rdf`.
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+
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+
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+ `atomRDF` is a python tool for ontology-based creation, manipulation, and quering of structures. `atomRDF` uses the [Computational Material Sample Ontology (CMSO)](https://github.com/Materials-Data-Science-and-Informatics/cmso-ontology).
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+
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+ The package is currently under activate development and could be unstable .
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+
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+ More details coming soon...
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+
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+
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+ ## Acknowledgements
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+ This work is supported by the [NFDI-Matwerk](https://nfdi-matwerk.de/) consortia.
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+
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+ Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524
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+
atomrdf-0.4.0/README.md ADDED
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+ # atomRDF
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+
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+ > [!NOTE]
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+ > `atomRDF` was previously called `pyscal-rdf`.
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+
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+
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+ `atomRDF` is a python tool for ontology-based creation, manipulation, and quering of structures. `atomRDF` uses the [Computational Material Sample Ontology (CMSO)](https://github.com/Materials-Data-Science-and-Informatics/cmso-ontology).
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+
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+ The package is currently under activate development and could be unstable .
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+
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+ More details coming soon...
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+
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+
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+ ## Acknowledgements
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+ This work is supported by the [NFDI-Matwerk](https://nfdi-matwerk.de/) consortia.
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+
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+ Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524
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+
atomrdf-0.4.0/atomrdf/__init__.py ADDED
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+ from atomrdf.graph import KnowledgeGraph
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+ from atomrdf.structure import System
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+ from atomrdf.workflow.workflow import Workflow