Wheelodex » Projects » aim2dat » aim2dat-0.2.0-py3-none-any.whl

aim2dat

View on PyPI — Reverse Dependencies (0)

0.2.0 aim2dat-0.2.0-py3-none-any.whl

Wheel Details

Project: aim2dat
Version: 0.2.0
Filename: aim2dat-0.2.0-py3-none-any.whl
Download: [link]
Size: 364559
MD5: 93aa3b1c57a92f9319fee71a4fc9a1de
SHA256: 057d89fe99281d6eb1d83d6fb37d5b06003093f015633abf57f8d93d28979ea4
Uploaded: 2024-11-07 12:03:54 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aim2dat
Version: 0.2.0
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)
Requires-Dist: scipy (>=1.6.1)
Requires-Dist: matplotlib (>=3.6.0)
Requires-Dist: pandas (>=2.1.0)
Requires-Dist: ruamel.yaml (>=0.17.5)
Requires-Dist: spglib (>=1.16.1)
Requires-Dist: ase (>=3.22.0)
Requires-Dist: packaging (>=21.3)
Requires-Dist: h5py (>=3.7.0)
Requires-Dist: tqdm (>=4.64.1)
Requires-Dist: aiida-core (>=2.1.0); extra == "aiida"
Requires-Dist: seekpath (>=2.0.1); extra == "aiida"
Requires-Dist: pyxtal (>=0.3.4); extra == "crystal-structure-generation"
Requires-Dist: pymatgen (>=2022.02.03); extra == "database-interfaces"
Requires-Dist: msgpack (>=1.0.2); extra == "database-interfaces"
Requires-Dist: qmpy-rester (>=0.2.0); extra == "database-interfaces"
Requires-Dist: requests (>=2.24.0); extra == "database-interfaces"
Requires-Dist: boto3 (>=1.25); extra == "database-interfaces"
Requires-Dist: sphinx (>=4.1.2); extra == "doc"
Requires-Dist: nbsphinx (>=0.9.3); extra == "doc"
Requires-Dist: sphinx-immaterial (>=0.11.10); extra == "doc"
Requires-Dist: sphinx-design (>=0.5.0); extra == "doc"
Requires-Dist: sphinx-autoapi (>=2.1.1); extra == "doc"
Requires-Dist: sphinxcontrib-contentui (>=0.2.5); extra == "doc"
Requires-Dist: sphinxcontrib-details-directive (>=0.1.0); extra == "doc"
Requires-Dist: aiida-core (>=2.1.0); extra == "doc"
Requires-Dist: ipykernel (>=6.29.2); extra == "doc"
Requires-Dist: ipywidgets (>=8.1.2); extra == "doc"
Requires-Dist: networkx (>=2.7.1); extra == "graphs"
Requires-Dist: graphviz (>=0.19.1); extra == "graphs"
Requires-Dist: dscribe (>=2.1.0); extra == "ml"
Requires-Dist: scikit-learn (>=1.3.0); extra == "ml"
Requires-Dist: phonopy (>=2.17.1); extra == "phonons"
Requires-Dist: plotly (>=5.11.0); extra == "plots"
Requires-Dist: pre-commit (~=2.21); extra == "pre-commit"
Requires-Dist: aiida-core (>=2.1.0); extra == "tests"
Requires-Dist: seekpath (>=2.0.1); extra == "tests"
Requires-Dist: pyshtools (<4.11); extra == "tests"
Requires-Dist: pyxtal (>=0.3.4); extra == "tests"
Requires-Dist: boto3 (>=1.25); extra == "tests"
Requires-Dist: phonopy (>=2.17.1); extra == "tests"
Requires-Dist: qmpy-rester (>=0.2.0); extra == "tests"
Requires-Dist: h5py (>=3.7.0); extra == "tests"
Requires-Dist: msgpack (>=1.0.2); extra == "tests"
Requires-Dist: scikit-learn (>=1.2.1); extra == "tests"
Requires-Dist: dscribe (>=2.0.1); extra == "tests"
Requires-Dist: pytest (>=6.2.5); extra == "tests"
Requires-Dist: pgtest (>=1.3.2); extra == "tests"
Requires-Dist: pytest-cov (>=3.0.0); extra == "tests"
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: 1697 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.3.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
aim2dat/__init__.py sha256=LMJGRYMpp8DOS33Pf-WIn8YQyxKPs935_oY2-7drdTY 48
aim2dat/aiida_data/__init__.py sha256=DMS2CmaE8GChvp7oQAMzFk36-XuqgoT50fzIO2eA_-k 26
aim2dat/aiida_data/gaussian_cube_data.py sha256=xk9LnZvLFpnT-BMv0b4ckRX6wP-5_76oZ_TM1lCFias 7076
aim2dat/aiida_data/surface_data.py sha256=e-7Bf3DGM46C9sQbGfnj-q_d_rp6b-ED5YCXRTMM84E 7246
aim2dat/aiida_workflows/__init__.py sha256=gLutTz9P4Jkl2TS9KZ2-PSYCdNb91Tiw8mtUOEcWZx0 30
aim2dat/aiida_workflows/_workflow_builder_utils.py sha256=GoMxfrA46yLoaLlSDcEFTPT6PMXX6e3_Qf1M_wWqwTU 1804
aim2dat/aiida_workflows/utils.py sha256=Nc1XuFeusW1ls2Wjijibptq1GFtZgEeZkgGggZoJpck 11597
aim2dat/aiida_workflows/workflow_builder.py sha256=8gBBGPC5ZAZKwvbR9JuqRr6wEfiDpyFU8YWNtYpa02M 61383
aim2dat/aiida_workflows/chargemol/__init__.py sha256=QX2vc8YFdKHHbLcX4VjaDe5Bp_1fWyVKZVwZgVNU_FE 58
aim2dat/aiida_workflows/chargemol/calcjobs.py sha256=W8-4TBdAVjzM4BOJztc3VnwkNMxLHUcvVneqNCf2Nbg 6712
aim2dat/aiida_workflows/chargemol/parsers.py sha256=3EfQTWASnqYsRrugk85Jq1HxQh_Q_UnOhp_p394PWdQ 2918
aim2dat/aiida_workflows/cp2k/__init__.py sha256=H5n5nmsskWyvGBwgCCCnV6uLV1E-vtdK05Ra494k2RM 148
aim2dat/aiida_workflows/cp2k/auxiliary_functions.py sha256=np8_JThJq8kKzZJug4cJajfepLepn651rB1PMFE6Z4s 12937
aim2dat/aiida_workflows/cp2k/band_structure_work_chain.py sha256=p2SOSyUmZ9jHBhCogLiIERwCxF9pkGQkLvg-GRQNzIE 5103
aim2dat/aiida_workflows/cp2k/base_core_work_chain.py sha256=ewr_cHfm7cJoMORaiQo9f8mp3AJbSlpZNI1GQtQm9u8 9923
aim2dat/aiida_workflows/cp2k/base_opt_work_chain.py sha256=MTvfAQwtyJVt-NSQ3NMuSMe4m3IfJmF98FeGjeDeH3A 6837
aim2dat/aiida_workflows/cp2k/calcjobs.py sha256=LNyo0fmFW3YCsGWJ4Dm4bIXYy-ddo0lZPem3EnPvspw 13256
aim2dat/aiida_workflows/cp2k/cell_opt_work_chain.py sha256=BhwlfSEA00oKOSvru21OhBWvimmaKAqmhvR-8yK9cR0 2538
aim2dat/aiida_workflows/cp2k/combined_work_chains.py sha256=SwU2ddW2wrzk8CEPQLcNtxM9DGoxWyTS0K-mcOzj-go 28338
aim2dat/aiida_workflows/cp2k/core_work_chain_handlers.py sha256=KRQAiT98HglAMSpe2JN0Xd-16aWWWLNE-h0jbLxhxh4 8037
aim2dat/aiida_workflows/cp2k/core_work_chain_inputs.py sha256=aF24yrqJ8akm8aFpN_NoZPUzBsIPjZ8Yw-pSMA6jJ20 8762
aim2dat/aiida_workflows/cp2k/core_work_chain_opt.py sha256=EFSln4Dh48578t8GNRJ3OnTKdqs7vn84IOuDhg2Vv7I 3611
aim2dat/aiida_workflows/cp2k/core_work_chain_scf.py sha256=XEQ_OE8H8Fzae5ODJi5PrFgJg7HjJD7SHJuX1ITPINA 15422
aim2dat/aiida_workflows/cp2k/cube_work_chain.py sha256=pD2GqHKQ97hqsMUn3UUigva4B68hVfBLAmIR7dcarmo 2998
aim2dat/aiida_workflows/cp2k/eigenvalues_work_chain.py sha256=tFJ5E6cwpPxjiWZt49YJbS5mlhh_8smWzXBw7t2NT5g 2626
aim2dat/aiida_workflows/cp2k/el_properties_utils.py sha256=sLP7VyufI4elh0PygQvyjVr1Y8_fos78h5D6imGCxBU 3528
aim2dat/aiida_workflows/cp2k/find_scf_p_work_chain.py sha256=FcinDA6vUR9xXBEPiYLZ4CHS_A92cFKJ9u3ngGg6Grg 2461
aim2dat/aiida_workflows/cp2k/geo_opt_work_chain.py sha256=oLsEpiwwagaVGORtQmSf-iVEhSJmRcDwOsxbZ0sopvs 346
aim2dat/aiida_workflows/cp2k/parsers.py sha256=EXSE2LE-kP9df8PF3JpeeewNdM9sl194HP1NDWJg62k 10676
aim2dat/aiida_workflows/cp2k/partial_charges_work_chain.py sha256=kjJJAMM4h59vSsnuPh9T0MQACBkqOEJvs59VW45I058 6106
aim2dat/aiida_workflows/cp2k/pdos_work_chain.py sha256=SZk32fMieVrL4RH5OnTv8v0Y5RtfRf6sgo-3JyR1LMU 8588
aim2dat/aiida_workflows/cp2k/planar_fields_work_chain.py sha256=U5JE03_7atAZbUwsmYaxbH5IQRgNAn7qlWa9ZqWnwzY 8503
aim2dat/aiida_workflows/cp2k/surface_opt_utils.py sha256=OT-FyANCGFtdUGWma6p4i72xb9Vj3JEmp4noHxD9cNU 6738
aim2dat/aiida_workflows/cp2k/work_chain_specs.py sha256=RaKjBbovEsgBbJxYciLbSbm1O4SCRuUdK_YIGo79af0 4153
aim2dat/aiida_workflows/cp2k/opt_parameter_files/cell_opt_p.yaml sha256=gBbC4ubhxJCvZ5q1V3zgGyKaIWyJen4y4nyFraGukB8 3844
aim2dat/aiida_workflows/cp2k/opt_parameter_files/geo_opt_p.yaml sha256=9VTZOrSAlLpQ6bZJn4GsZfUrIOtnAIRw8MxrgnRx2iE 1170
aim2dat/aiida_workflows/cp2k/parameter_files/basis_sets.yaml sha256=l1gO4uRXzux5Pc6LhJo1hzPqPtyOKwztECyeShmvF50 13730
aim2dat/aiida_workflows/cp2k/parameter_files/xc_functionals_p.yaml sha256=Xf8moz4m0NSPwYS6FVASlRg0FEoxxCqHPaLNedtmd2Q 1044
aim2dat/aiida_workflows/cp2k/scf_parameter_files/density_mixing_p.yaml sha256=eM5bMFi2uNJlh9iTsBGqL2um-t3xPHiKmq6Dd7ky_PY 8177
aim2dat/aiida_workflows/cp2k/scf_parameter_files/orbital_transformation_p.yaml sha256=mVU1dVQGhnbsbhqNJg_IpDFRB0Y7foYxZXCeBopHLrA 309
aim2dat/aiida_workflows/cp2k/scf_parameter_files/super_cell_p.yaml sha256=hKz__43YLTuIKwRGk3SdHRUijwwuzpymz83etvr4XY8 1071
aim2dat/aiida_workflows/cp2k/scf_parameter_files/surface_mixing_p.yaml sha256=O7dmKPKeYegd-JBMRcxcGRkQFnNrBQFlrUjUTMHe-ZI 565
aim2dat/aiida_workflows/critic2/__init__.py sha256=J-ceF9trkRtN-NgoylUvYHP4ROAbrWVqwXGB_cIbhRg 56
aim2dat/aiida_workflows/critic2/calcjobs.py sha256=AKQ6VnINoj3A64Dl4pr_DwXJFMJvHe99QBiBLGwb8n4 5091
aim2dat/aiida_workflows/critic2/parsers.py sha256=rE0_hXTnTwBDDwZRqDfuY2uY8iR_Mzb6luWwlaUuCyY 2602
aim2dat/aiida_workflows/enumlib/__init__.py sha256=UAyAX9DBd56feemucGPZnbU-ge5atDul9ikg1ZGVm_g 56
aim2dat/aiida_workflows/enumlib/enum_calcjob.py sha256=tezLVzwpTS0eY8OGEQ7eyTz-ffklZStrrEl35YX-h2k 13984
aim2dat/aiida_workflows/enumlib/enum_parsers.py sha256=2EsiwINlF03sCLHO1zz_9-Dod201QsTA_lT559eDnic 3057
aim2dat/aiida_workflows/enumlib/utils.py sha256=ZFOncxnxZueoMS7uQyTP9wrT_5IjWTQCHnXV0CE2g2c 1124
aim2dat/aiida_workflows/protocols/arithmetic-testing_v1.0.yaml sha256=7Q9Zg0nzXtxtF7ygYO82XksV-YGp-Vw_SATj7Nwye2U 1461
aim2dat/aiida_workflows/protocols/arithmetic-testing_v1.1.yaml sha256=U2k34UrG8hM75EL0a2KkMyAx5k7QhKB5sA3pmFfXC7I 1565
aim2dat/aiida_workflows/protocols/cp2k-crystal-mofs_v1.0.yaml sha256=SNC7o2qkQxymnUXWm1c4jUIKwQzOleV4UgMY8KGOLb8 10302
aim2dat/aiida_workflows/protocols/cp2k-crystal-mofs_v2.0.yaml sha256=_27sAVhuLn8ls4N7DT6ZaxIrqeh1wziDucbdHR4CUNA 10295
aim2dat/aiida_workflows/protocols/cp2k-crystal-preopt_v2.0.yaml sha256=cQhWPM4gtdh77IDfRqWOaJ0uI1Z504vXjQxgq-mBfFg 5242
aim2dat/aiida_workflows/protocols/cp2k-crystal-preopt_v3.0.yaml sha256=Uf54i_G1jrvQiMo5zkpr83v4wE7oegA1b3SrUDZQAiY 5327
aim2dat/aiida_workflows/protocols/cp2k-crystal-preopt_v3.1.yaml sha256=dSHBWf1GWf_IVgSTsIKAG1YPGdunGCUq_Xw6CavCO-Q 5266
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard-keep-angles_v1.0.yaml sha256=b252vfJbTTeQI477nTT6egxvSOdyu4H83MfDsMOmi1I 11023
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard-keep-angles_v1.1.yaml sha256=XocSe6GlvZotdbDV_uxBc90Ww-J9lqk_pDDw1LoYY1I 11026
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v1.0.yaml sha256=qY8rUVIzYO2Z-hHH6WNV-u9IfadqV4h8EhNhj2cc6rg 9925
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v2.0.yaml sha256=WGLyjIKXNRJkdo9ccltEdhVPvxoSGfWGbionpUCOkSA 11681
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v3.0.yaml sha256=ROVNLp1Y1toMK8aPeB77-D4nM2rjTBMY6G4j7KLmhhY 11851
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v3.1.yaml sha256=xODhkONli86pm1TLpPY88n9jDaTNnvQE6pPL7ZTagFo 12176
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v3.2.yaml sha256=JqcsF2_K1KY0uq7cRi3GVhBbHAn92rsHHBsbB34ACuY 10968
aim2dat/aiida_workflows/protocols/cp2k-crystal-testing_v1.0.yaml sha256=B2hOgNFRQlIeLYKcIlPerhwWliEg669-En61lK2aHcY 8632
aim2dat/aiida_workflows/protocols/cp2k-crystal-testing_v2.0.yaml sha256=MMLdq7kcrCydEZZNwHPHa9iePu_qpSA8Kmio4zA_x90 10480
aim2dat/aiida_workflows/protocols/cp2k-surface-standard_v1.0.yaml sha256=-qtMzpDfpc0VJ77_Z1x9m93SmxViwI8yygk23gwRruc 11615
aim2dat/aiida_workflows/protocols/cp2k-surface-testing_v1.0.yaml sha256=qlAxSzaw8ldg03fBoRlnKs9pkRfgfWT9hPK0m65YGSM 6899
aim2dat/aiida_workflows/protocols/seekpath-standard_v1.0.yaml sha256=n0v4IoaryxEoev74YABAeW4D0ShTB6sMitNnux3sf3o 806
aim2dat/ext_interfaces/__init__.py sha256=LGQrKgTT5YfB0XzVHrAST5xWIotAsn72bFVigiMVzvQ 189
aim2dat/ext_interfaces/aiida.py sha256=8pVCviYlWZm4lEzV9WbC96ZBzrmXBCYg3E_kyoNpB3U 9857
aim2dat/ext_interfaces/ase_atoms.py sha256=NVOSFt2U_kxoANMyD4DDdetEP3xe2p9_x8E6XkdAM2w 1794
aim2dat/ext_interfaces/ase_surface.py sha256=fQEvTOzemxjrGZsag1OkUkN4GWvDTG-1HqVu_jq8i7M 413
aim2dat/ext_interfaces/dscribe.py sha256=XN-vkFia5YKhdgj7ZDRGcir_YnJEJBMp1VeAtW3NmhU 3912
aim2dat/ext_interfaces/graphs.py sha256=sst4hZAOZ-c6ncrjBHYU3_gKmFs8jGZgqcn_59SoYiM 2355
aim2dat/ext_interfaces/hdf5.py sha256=03xdOd5fgsT5YNBIf0PNo1SqIvhm9rD3ILQdXFjYGtA 4495
aim2dat/ext_interfaces/import_opt_dependencies.py sha256=e9s4UYY9vJGhbrrVhFdR4McgVeAdU5gWHxA4FnKAH14 2218
aim2dat/ext_interfaces/mp.py sha256=w9owTFFql-d4xTIfk-W7cHoXSIddlQtzc9mxJHRLors 3000
aim2dat/ext_interfaces/mp_openapi.py sha256=GhsV5OStPrhIww9O2TAGSiRAGVnt6ynbfMMlC7b9eAQ 11127
aim2dat/ext_interfaces/optimade.py sha256=ow_R8cu5m-N5ZddnhyfuT_bXyH2-SkwjvUR9VAQlxZQ 6159
aim2dat/ext_interfaces/oqmd.py sha256=Sz01PmGfMUfYpKi0Ljq2-SdShoQCYQi-jcGwfSOu-cM 3072
aim2dat/ext_interfaces/pandas.py sha256=iD_eS0OMBoP3kIM4I-ZnyGE56pdsJQKccNpGvlwmA-w 5446
aim2dat/ext_interfaces/phonopy.py sha256=YVjmD7hyuh3J2gyQ5lnfM_JIwcVJLbqk87BS-ISv388 3013
aim2dat/ext_interfaces/pymatgen.py sha256=s1a43FjpacY65HeMW5JgUsjL6ptkEBb-yQULtnlTijY 1551
aim2dat/ext_interfaces/pyxtal.py sha256=LXkfxnIBax61ehUTQvrItx0HKAlM5rgqzmrxMAReluQ 8742
aim2dat/ext_interfaces/seekpath.py sha256=Mr1oneujjAxGoU8Kon-okqCL3bMIqty_p_3eeAPJm2Q 1112
aim2dat/ext_interfaces/spglib.py sha256=yaqB8qOCh8fuOl02A7yPWYm9WnKVOCOjD-0UMlQqSPg 10462
aim2dat/fct/__init__.py sha256=KlF5gM9Tb3yhwQ1VFHwylrbBhO2A5HAKqTUo5nHJxzs 400
aim2dat/fct/discretization.py sha256=KT15ejhttf2nTgmeTpWaSKOkUWrIakuiZ0PDCZCBHy8 15768
aim2dat/fct/fingerprint.py sha256=E27MBDwQ0rBIB2ZKQTtiSWXvMfEOCDTz1DkhKAZzz7o 5588
aim2dat/fct/function_comparison.py sha256=b8FW4sfBIvHyOZQRlDH5kwehBO__kFmTqWkB19cR56o 7973
aim2dat/fct/hull.py sha256=zsiO88ZOUEMy0eUSRLHUaqoAmSl7tp-vFSrcm1z0Xe0 3257
aim2dat/fct/smearing.py sha256=9zTWtnVnFKv9NIsmg43jCnshUxNRobCJbbHDDUWrlgo 3197
aim2dat/io/__init__.py sha256=OeKXBfwM91-35x-OTCNNoqReH8HHzvPFddW2ByOkxP8 62
aim2dat/io/base_parser.py sha256=B49dH8foDcJLoj_v9ynXWD4nB9qkbUVE2XS33NZHUzo 1466
aim2dat/io/cif.py sha256=rf9Bba7rQBZypD00kWrQ4gFBCjKYZRhkC5Cw9BvZBSM 17522
aim2dat/io/critic2.py sha256=oCq7utfNwHUL7P2AlHq8uhpRI35tWqBulK_YALtkOwo 3492
aim2dat/io/fhi_aims.py sha256=CyOw5gcNKWarl_QkDurCExDAxrPT3tk9hWaXkSXT3JA 5095
aim2dat/io/phonopy.py sha256=wdbjsbcNR5ndUjbkICj-7pFytQo5US-zGxHt7uUAtMU 12507
aim2dat/io/qe.py sha256=S6mD5cKr6gabDgTEOwvqqlnDWQ_-YQ5wRaYblfq2AVw 11513
aim2dat/io/utils.py sha256=TAUNNSxEvMBZCBoomjAmFbpfk5cGxuVdR4qKbqVFU1M 3691
aim2dat/io/xmgrace.py sha256=6d8e_M3PB6tld50So7LGrw30QmxkL9V_0LAOqwsK9Pw 6243
aim2dat/io/yaml.py sha256=Q_lteTU92KJoRtuSgCIiTHdJ5FLtcZRCnrCsqy2IKrY 1011
aim2dat/io/zeo.py sha256=I4Wn8ToxuVhrdDUHbJgDfbb9gFgwmSfwWBTH9zashA8 1710
aim2dat/io/cp2k/__init__.py sha256=WvA6s4EIobxiGoWQ8tr3GfN4S37hpyBRrZC8HLiuBos 494
aim2dat/io/cp2k/bands_dos.py sha256=4O5hepjVo9gptgDErYG1KaPx3vrqdiNvWAt1pZI-_ys 4849
aim2dat/io/cp2k/restart.py sha256=cwDbZ-0HFdH2Cg81V5A7rLE8dryk0qE0M3KVkD-OYJA 4521
aim2dat/io/cp2k/stdout.py sha256=11S6uMPsqZYj2LdMq3FhYWhATJz0szUqVfXxyUQ21k0 25466
aim2dat/ml/__init__.py sha256=wfWQq7A1QdSnUUcHUm52BOrMN6xOMHJCbH-GbkriRos 66
aim2dat/ml/cell_grid_search.py sha256=PuHLAmz4J08R4YmY95GFwkD-ebWDzsD0GQ6FIsFn-_8 14430
aim2dat/ml/kernels.py sha256=LLhjRakgvuKFv8VupNVZxxtLEYbtkaMmFFBcS302U-4 1032
aim2dat/ml/metrics.py sha256=b2EeLN-sWF2U1J6RXKPT6CmNjtLWVkNwijuTscQOw_Q 2532
aim2dat/ml/transformers.py sha256=i_pkA0AWUsce96LNIMCUSXGPpr6fzhFEJ62S--TTSN0 36735
aim2dat/ml/utils.py sha256=S38IHXcl6MnVQ0Wu-wP-Eja3WZTZWxAfiWwdtWU07ao 8774
aim2dat/plots/__init__.py sha256=kOrQ5ZTui_VN0aBE2RMuzxqYVa5dZg-ldaT4oUJpySM 964
aim2dat/plots/band_structure_dos.py sha256=Jv6b9liCic8nzDSGRNDkbYuSHqozvW5A3SgiYAeTLuM 15973
aim2dat/plots/base_band_structure.py sha256=wpW_IuvvXXnJ556C-ptE1uHy1I6htLJbtg2CbTEPuhY 33951
aim2dat/plots/base_dos.py sha256=tuQf1uyk3m2pY8I7-v3KL9X9U3gBIEtYjOY3ijzxWd0 20955
aim2dat/plots/base_mixin.py sha256=Wa2wXSEdNarsgbiZj6ORa9NhitKXu8XDmXrjuBps2r8 11595
aim2dat/plots/base_plot.py sha256=p2VkspUaixc2qJBVJqQawMp8gKxe6Gedpl1ovOzta7k 33634
aim2dat/plots/matplotlib_backend.py sha256=HzahOjGEcmU0JDI93cLqGGxRUtjAGOv-ztd47QAKAYM 12440
aim2dat/plots/partial_charges.py sha256=SIra2rqJ4aNbKtYUqmbShTIy0O7FEg3fMyQjPte0UiU 9887
aim2dat/plots/partial_rdf.py sha256=4Y3VWo1gIZFiKjkGhuc-HS9lL_UnJdmrmnXF46GPSM4 3861
aim2dat/plots/phase.py sha256=W1rwJr6H_kJP82aXRh5uhjA-sDluDMP71CN24MABWEQ 19585
aim2dat/plots/planar_fields.py sha256=Rnz5VBZovjNYhp115GZGRQD2iSONmuPeNAMvsPVAVOg 10993
aim2dat/plots/plotly_backend.py sha256=KGCLz-dhGNoSPDXcRT4eROwzT0i6zcjES17hUAbPRx4 10951
aim2dat/plots/simple_plot.py sha256=qKIDLlu5muIyDs1c1D4wEMBogPpHGJ6VV6hujsf1e4c 5408
aim2dat/plots/spectroscopy.py sha256=ARbGFEXpfc2rp7fxAAc1eDguMu2IF8CdjLiCkvkQ_eY 4490
aim2dat/plots/surface.py sha256=c6J_1So1mSiTBIuFOlluZE0LuitofvTZ4vLHIy0ikhg 25712
aim2dat/plots/thermal_properties.py sha256=vFKqtXzR0Krsxk0hKqOmiLGiwkOFNqnWbvyEMaWzr3U 9023
aim2dat/plots/matplotlib_style_sheets/custom_settings.mplstyle sha256=AJS9-L2gDUduDNEcfknNpxvsU6NOMmjgAqtBdgPstkA 2590
aim2dat/strct/__init__.py sha256=NEP6xeVd7ZDUpeGdrTAS_CRwfemCPupBtzYN1Z08uRg 509
aim2dat/strct/brillouin_zone_2d.py sha256=3A6eRXBca6w_vqy7GlZezFXbwKkmlE0yVrvpOVy7qSc 7384
aim2dat/strct/mixin.py sha256=-2ZMWq5QUuJ5P_EjsAqUtuB-FN0Q18NJzTTUHtU43ng 31684
aim2dat/strct/stability.py sha256=FOiLl5U9b0VPigbr2bJHitQO7ypFZG-mPm45p0Qw79c 5879
aim2dat/strct/strct.py sha256=fqQB4pxRZVLSFHVbPhDy-DsADermDiXmjzJpR_T7FT8 29462
aim2dat/strct/strct_comparison.py sha256=mseB9jbzv7vZbYq42tqNjciQe5d1yEUtrZhtlE3rRho 6985
aim2dat/strct/strct_coordination.py sha256=ACQj1F9fPetnuhCanw-w1ROT568xlWiiVWvkO2mG6eY 14060
aim2dat/strct/strct_io.py sha256=qIIBRuxbS3KD0dWfE2QlefDgNigy4IsDriiMZzUee2U 1706
aim2dat/strct/strct_manipulation.py sha256=TXaGrAdZQa5Fw-IqDVoofGvW8RAFuZOAHRlTlsy8AhE 5079
aim2dat/strct/strct_misc.py sha256=ObPYLMNWwPDRqcumDtO_KS9RTMwhjMrtGSShfgfbbGw 9219
aim2dat/strct/strct_point_groups.py sha256=Atmq-UF7FSTJsCSqtBGqis8nB562BQ7QVBj5tHvS-s4 29412
aim2dat/strct/strct_prdf.py sha256=EtmgvVJVawL06RZ0rgxiqi2gcaGOQdi1eBfEAgBXLHI 8062
aim2dat/strct/strct_space_groups.py sha256=wun2uDel7JfUEv0iQJM7wexYIuqDbTVEIT4WRhaevDk 297
aim2dat/strct/strct_super_cell.py sha256=akVSKnmKd8LdrsCahw3NBoQKS0ZZ-IfWsQwmqvfwEHE 4227
aim2dat/strct/strct_validation.py sha256=6yBGWgE8OrWropoMB6TcKfxvFl00xz4SAmtnGhMC-9s 3039
aim2dat/strct/structure_collection.py sha256=MUn6-GqkeM6U6kbo8KpNa0saWSyj51U5zuYdsXA7IF4 23692
aim2dat/strct/structure_importer.py sha256=iD-ZzB-IIJxT26hzwCCS-R6WQtXkVUM7kuKi9xEPWgY 23603
aim2dat/strct/structure_operations.py sha256=FHYEnbcduLEXpHZO0brQzc2h5si1uucjdUCcUTkr4yY 39943
aim2dat/strct/surface.py sha256=T0N21DKrTv5t3PCdeEPeD9rXIUKOAvV1CUF2EEefa_I 9713
aim2dat/strct/surface_utils.py sha256=TrUhUS6SSJJcEHg-lcID0qtkTGsZOfu7--HfzFvvYu8 20515
aim2dat/strct/ext_analysis/__init__.py sha256=swtxaKcCXFhSPgwQTsHvFRx8d-i8ix-9zkm5b2BdeWA 1099
aim2dat/strct/ext_analysis/decorator.py sha256=lg14okt8llg7tuYB87I9SEJwojcrHVZSu-3ULLJmg9M 1036
aim2dat/strct/ext_analysis/dscribe_descriptors.py sha256=gHsqPUVv52Mize_ekpbUu7F7eViIycMM_-tg_fYPEds 9353
aim2dat/strct/ext_analysis/ffprint_order_p.py sha256=hu8GnZAFyzxISiDcbI9xUGRAiqv6fK-K67Ksnc7arvQ 2525
aim2dat/strct/ext_analysis/fragmentation.py sha256=CIrsuv1cr9bQ7Af5VUNKfI7zC9F9BB5-h72wGW0EevE 4925
aim2dat/strct/ext_analysis/graphs.py sha256=XZHDMige3geAeYYW5NPVhhP1HGs0AUaorTuBQJkSzu0 3177
aim2dat/strct/ext_analysis/planes.py sha256=XCH83bNTCAVOAsf_KDB63CbJ57KV8Eyzh68aMRkP1k0 7508
aim2dat/strct/ext_analysis/prdf.py sha256=JpHEc5ZAGrvmBHDg696Ii6kd0nltROl3N39CQxeZ58c 1834
aim2dat/strct/ext_analysis/warren_cowley_order_parameters.py sha256=pcySteF56uEj2bETZ2zjMOF_Ca0milOQ6wUIjcY-Vp8 3560
aim2dat/strct/ext_manipulation/__init__.py sha256=U0sgSHLdENVVWy7zP7lndIV2r-JxUe3HKA7qc0q4Maw 342
aim2dat/strct/ext_manipulation/add_functional_group.py sha256=yybtPq206_vZQz3ah-THWXY7eJhF6MCS8g1I7KSZWMM 3740
aim2dat/strct/ext_manipulation/add_structure.py sha256=cHGE_FIPNJdIAKAmFqJrJZYLSD1SZeWFSCpqbEzd5Ts 19516
aim2dat/strct/ext_manipulation/decorator.py sha256=HaPtXDxj04n-9R3McXFlsVZqc_JjqjyZsACV3b5RRsM 1292
aim2dat/strct/ext_manipulation/pred_structures/CH3.yaml sha256=Q0llhrHeB5srNWhkroYEsTf7HTRGC9V_oPdig5khT0U 252
aim2dat/strct/ext_manipulation/pred_structures/COOH.yaml sha256=YD2Lkf2kx1oE4ZPGEIHgYAeL1Hz3BiT-LIttyegZArA 212
aim2dat/strct/ext_manipulation/pred_structures/H2.yaml sha256=NYMmSKBgs4uSyEamvDlXFQqiltT_cEBdO1osD1Fz5AE 83
aim2dat/strct/ext_manipulation/pred_structures/H2O.yaml sha256=corrBRA3OtFeq1yOACVqqlrkyOh2-hCxtQApGdEhceA 112
aim2dat/strct/ext_manipulation/pred_structures/NH2.yaml sha256=HpWWjVe9RkVN8vSt5FpOdQODj8W4de-HCNQkHCSCh5c 120
aim2dat/strct/ext_manipulation/pred_structures/NO2.yaml sha256=noK-tgjtmwRl8HqVHJ85eGKcq9-1AVDDYua5oQrPIjw 160
aim2dat/strct/ext_manipulation/pred_structures/OH.yaml sha256=K1nS0bTLeDnVHBz34YM4y0LDZeIP0vQPEZGNrW7x2uk 84
aim2dat/utils/__init__.py sha256=IAd1pXNqmKsyPbalwDm-xqb2XC2Hu_1SuUARD7vtig8 47
aim2dat/utils/chem_formula.py sha256=-ob9P1i40Kbc7Cb5k9Tlen2B4RpKOo9Mj2dj4I1L24U 8785
aim2dat/utils/dict_tools.py sha256=ZfcBF1Wk-adGZHEgB1LJkI3W05LD_XGaX4SqAXMIYvc 2465
aim2dat/utils/element_properties.py sha256=cujHqAMfWijEFcETSGzqvucACKGW2CDePxe8kP9S-Pc 5336
aim2dat/utils/maths.py sha256=c6KLjMAIXme-BcGW4Y0P_v_EvoZ89wfn7XqSJZuiZrk 6139
aim2dat/utils/print.py sha256=hRYTsl4iNSullOq-Te_MxCohsNS1lJ3odW8xbbB9Jp0 1669
aim2dat/utils/space_groups.py sha256=bzzjO6Fqf3kWXT7ExwW1O6Dwf5wbYSleZKb5ES5HrEs 4906
aim2dat/utils/units.py sha256=BhZ0qPNRPzgDwE_3AwmGetfbaG-3LIZMcsC2FXLDNwU 8963
aim2dat/utils/data/__init__.py sha256=LKBWS5OyKL8UHj5atCv3A4ZZz_H74_s1RPJc6iYFd0w 4159
aim2dat/utils/data/atomic_radii.py sha256=a5pqB7CHrjiyj-3_137NUFTYLfeEz8bqWO1A3WACBEg 4090
aim2dat/utils/data/electronegativity.py sha256=czV6-Ad5pkBKriJfd83c4d3O5czkEqIZSaFLTBj5Mcg 4042
aim2dat-0.2.0.dist-info/LICENSE sha256=IMF9i4xIpgCADf0U-V1cuf9HBmqWQd3qtI3FSuyW4zE 26526
aim2dat-0.2.0.dist-info/METADATA sha256=40VXEaLGtFXo52o5YugLXpP9eJXr3R6ZnGC-sikMO_E 6133
aim2dat-0.2.0.dist-info/WHEEL sha256=P9jw-gEje8ByB7_hXoICnHtVCrEwMQh-630tKvQWehc 91
aim2dat-0.2.0.dist-info/entry_points.txt sha256=U7bljZfX6UxH-mwVxqgz0Fyx9qTo9mCisU35jF36ih8 2331
aim2dat-0.2.0.dist-info/top_level.txt sha256=ECT3R9UZleFrYiIA9cKm18VoaIktv-g6uhgGwK1S6mo 8
aim2dat-0.2.0.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