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0.1.0 aim2dat-0.1.0-py3-none-any.whl

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Project: aim2dat
Version: 0.1.0
Filename: aim2dat-0.1.0-py3-none-any.whl
Download: [link]
Size: 360319
MD5: e8519d6170755562d0e2bcb7516913a6
SHA256: e2c66f2d522b91a53963874a6ebd4c80995a72ef9438b4fc029898195663bb10
Uploaded: 2024-03-06 13:55:35 +0000

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METADATA

Metadata-Version: 2.1
Name: aim2dat
Version: 0.1.0
Summary: Automated Ab-Initio Materials Modeling and Data Analysis Toolkit: Python library for pre-, post-processing and data management of ab-initio high-throughput workflows for computational materials science.
Author-Email: Holger-Dietrich Saßnick <holger-dietrich.sassnick[at]uni-oldenburg.de>, Timo Reents <timo.reents[at]uni-oldenburg.de>, Joshua Edzards <joshua.edzards[at]uni-oldenburg.de>
Maintainer-Email: Holger-Dietrich Saßnick <holger-dietrich.sassnick[at]uni-oldenburg.de>
Home-Page: https://github.com/aim2dat/aim2dat
Project-Url: Repository, https://github.com/aim2dat/aim2dat.git
Project-Url: Issues, https://github.com/aim2dat/aim2dat/issues
Project-Url: Changelog, https://github.com/aim2dat/aim2dat/blob/main/CHANGELOG
License: LGPL-2.1
Keywords: ab-initio,dft,high-throughput,automated,materials-modeling,data-analysis,science,machine learning
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 (LGPLv2)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.8
Requires-Dist: numpy (>=1.17)
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Requires-Dist: packaging (>=21.3)
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Requires-Dist: aiida-core (>=2.1.0); extra == "aiida"
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Requires-Dist: pre-commit (~=2.21); extra == "pre-commit"
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Provides-Extra: aiida
Provides-Extra: crystal_structure_generation
Provides-Extra: database_interfaces
Provides-Extra: doc
Provides-Extra: graphs
Provides-Extra: ml
Provides-Extra: phonons
Provides-Extra: plots
Provides-Extra: pre-commit
Provides-Extra: tests
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 214 characters]

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aim2dat-0.1.0.dist-info/RECORD — —

top_level.txt

aim2dat

entry_points.txt

[aiida.calculations]
aim2dat.chargemol = aim2dat.aiida_workflows.chargemol.calcjobs:ChargemolCalculation
aim2dat.cp2k = aim2dat.aiida_workflows.cp2k.calcjobs:Cp2kCalculation
aim2dat.create_surface_slab = aim2dat.aiida_workflows.utils:create_surface_slab
aim2dat.critic2 = aim2dat.aiida_workflows.critic2.calcjobs:Critic2Calculation
aim2dat.enumlib = aim2dat.aiida_workflows.enumlib.enum_calcjob:EnumlibCalculation
aim2dat.seekpath.structure_analysis = aim2dat.aiida_workflows.utils:seekpath_structure_analysis
[aiida.data]
aim2dat.gaussian_cube = aim2dat.aiida_data.gaussian_cube_data:GaussianCubeData
aim2dat.surface = aim2dat.aiida_data.surface_data:SurfaceData
aim2dat.xydb = aim2dat.aiida_data.xy_data:XyDataDB
[aiida.parsers]
aim2dat.chargemol = aim2dat.aiida_workflows.chargemol.parsers:ChargemolParser
aim2dat.cp2k.partial_charges = aim2dat.aiida_workflows.cp2k.parsers:Cp2kPartialChargesParser
aim2dat.cp2k.standard = aim2dat.aiida_workflows.cp2k.parsers:Cp2kStandardParser
aim2dat.cp2k.trajectory = aim2dat.aiida_workflows.cp2k.parsers:Cp2kTrajectoryParser
aim2dat.critic2 = aim2dat.aiida_workflows.critic2.parsers:Critic2Parser
aim2dat.enumlib = aim2dat.aiida_workflows.enumlib.enum_parsers:EnumlibParser
[aiida.workflows]
aim2dat.cp2k.band_structure = aim2dat.aiida_workflows.cp2k.band_structure_work_chain:BandStructureWorkChain
aim2dat.cp2k.cell_opt = aim2dat.aiida_workflows.cp2k.cell_opt_work_chain:CellOptWorkChain
aim2dat.cp2k.combined.electronic_properties = aim2dat.aiida_workflows.cp2k.combined_work_chains:ElectronicPropertiesWorkChain
aim2dat.cp2k.combined.surface_opt = aim2dat.aiida_workflows.cp2k.combined_work_chains:SurfaceOptWorkChain
aim2dat.cp2k.cube = aim2dat.aiida_workflows.cp2k.cube_work_chain:CubeWorkChain
aim2dat.cp2k.eigenvalues = aim2dat.aiida_workflows.cp2k.eigenvalues_work_chain:EigenvaluesWorkChain
aim2dat.cp2k.find_scf_p = aim2dat.aiida_workflows.cp2k.find_scf_p_work_chain:FindSCFParametersWorkChain
aim2dat.cp2k.geo_opt = aim2dat.aiida_workflows.cp2k.geo_opt_work_chain:GeoOptWorkChain
aim2dat.cp2k.partial_charges = aim2dat.aiida_workflows.cp2k.partial_charges_work_chain:PartialChargesWorkChain
aim2dat.cp2k.pdos = aim2dat.aiida_workflows.cp2k.pdos_work_chain:PDOSWorkChain
aim2dat.cp2k.planar_fields = aim2dat.aiida_workflows.cp2k.planar_fields_work_chain:PlanarFieldsWorkChain