Wheelodex » Projects » fragment-qc » fragment_qc-0.4.4-py3-none-any.whl

fragment-qc

View on PyPI — Reverse Dependencies (0)

0.4.4 fragment_qc-0.4.4-py3-none-any.whl

Wheel Details

Project: fragment-qc
Version: 0.4.4
Filename: fragment_qc-0.4.4-py3-none-any.whl
Download: [link]
Size: 89208
MD5: 78c03911bc74a7c98ce8aa3574aea895
SHA256: f83e0eaa6389122caebe269aab74878ece9d845552e72c19ef4adf5e41967385
Uploaded: 2024-09-30 16:46:05 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: fragment-qc
Version: 0.4.4
Summary: A Fragmentation Framework
Author-Email: Dustin Broderick <broderick.62[at]osu.edu>, Paige Bowling <bowling.181[at]osu.edu>
Project-Url: Homepage, https://fragment-qc.gitlab.io
Project-Url: Source, https://gitlab.com/fragment-qc/fragment
Project-Url: Issues, https://gitlab.com/fragment-qc/fragment/-/issues
License: Apache-2.0
Keywords: ab initio,chemistry
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Development Status :: 3 - Alpha
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Requires-Dist: conformer-qc (>=0.1.2)
Requires-Dist: atomdriver-qc (>=0.1.2)
Requires-Dist: numpy (>=1.21)
Requires-Dist: scipy (>=1.7)
Requires-Dist: Click
Requires-Dist: tdqm
Requires-Dist: peewee (<4.0,>=3.16)
Requires-Dist: pydantic (<3.0,>=2.7)
Requires-Dist: networkx (<4.0,>=3.1)
Requires-Dist: lru-dict (>=1.3)
Requires-Dist: xarray (>=2024.6)
Requires-Dist: build; extra == "build"
Requires-Dist: twine; extra == "build"
Requires-Dist: esbonio; extra == "dev"
Requires-Dist: licenseheaders; extra == "dev"
Requires-Dist: ruff; extra == "dev"
Requires-Dist: unittest-xml-reporting; extra == "dev"
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
Requires-Dist: sphinxcontrib-katex; extra == "docs"
Requires-Dist: furo; extra == "docs"
Provides-Extra: build
Provides-Extra: dev
Provides-Extra: docs
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 1159 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.1.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
fragment/__init__.py sha256=oVvu5Sz9BQ34wlCEUU0DCPquTN57ibkcuInyPLMubs4 250
fragment/__main__.py sha256=5nkt7WD6gl9YWOQIozP_1lID1VH0nw3Vlt7aH7MrIVY 163
fragment/project.py sha256=jlmirjcgp3kiVXITf7fCXIqsvQe2OKEqiA4vrHKLD7M 4261
fragment/registry.yaml sha256=f3Tk5md5CsUm0MWeHJN_YcD3RAHM83a6-rRLQEQYTvY 1160
fragment/spatial.py sha256=K5m6e5S9eDWfvJCLsmT7LWkPQ5vZ4fbW7MC3zhIOyVw 1943
fragment/views.py sha256=Miko7pERyPQNio_VTsxCRX78Ly5jlDRQkAxAklecPd0 10362
fragment/app/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/app/cli/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/app/cli/__main__.py sha256=b9s5bcmsoE8UJCOoBGTWrISnkJHiksxpAfLxbm0Ulso 138
fragment/app/cli/calc.py sha256=48x3pYGLCswdUGhOwF61ucmRcx4hNLc_qkWQORMmPME 11118
fragment/app/cli/cli.py sha256=4Ha6bPKapeWIz8kaCeWySfkHBL9ekHuoxx0ytrQwJJA 6914
fragment/app/cli/hooks.py sha256=rh2s8GIkEMY24zKDKput8eVdK2lnI9fYPDrfjS4ko7M 4107
fragment/app/cli/project.py sha256=nKPYU1R1Y4mav0uYR1Sfdp6OqOwYzOU9jecWJv_1CyU 3338
fragment/app/cli/strategy.py sha256=2mux0n4jD4Glzz7QMJSZfpajazCDzp5QLxrk3uE9dE4 3176
fragment/app/cli/system.py sha256=9iaAqV1ssJCz2XmLMwGkRIm-NSyKh01RDIhmL9kZy6U 2864
fragment/app/cli/util.py sha256=k4m71BVPkI3zA0LoWTZYWzt5KbMfzFIdNiJAFo0Vbe0 1682
fragment/backends/cp2k.py sha256=gyVQY-hhPAmb8-Dl183SiP04NJZ6fe7EUqCCS5ukUuk 4252
fragment/core/PIETree.py sha256=fe8qq1wgLEkas5d35HLfTkmCZF8CtS1oUroO7L5zxvo 19721
fragment/core/PIE_common.py sha256=n2tE9PIhISBZ2NPhw_JHWe5YewHkn2tlkcbtjZJ2XRM 871
fragment/core/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/core/legacy_PIE.py sha256=anY9eVyPhSY8L9AVRWDUid2ZnihiNGqw0wiNhBsnTvs 6270
fragment/core/legacy_PIETree.py sha256=zDTlNS8h00NfI2qOsT2zwIHfxctVBXpYDxr1QCrf7p0 5401
fragment/core/logging.py sha256=PBnXN2qRw687J61-fMlaPMNFxi40hL31vv1temMMZPg 1371
fragment/core/quickPIE.py sha256=ledLNwsUikXZl2CKfjalmGhwuscY2lIOlgAae5fQjJE 4513
fragment/db/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/db/models.py sha256=C_u0BaT-M0wrk25QnMdu95pElxXkR7dCaqomsVzS2hs 24620
fragment/examples/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/examples/strategies/__init__.py sha256=dYKWsRmQv66C9uq4rgindo5qbTvipE2jWGafVIWL9b0 270
fragment/examples/strategies/distance.yaml sha256=1XlKYhPqWvOAU2z6wSlzAfGL9-xkaQEr-yyFas2xJJ4 838
fragment/examples/strategies/example.yaml sha256=sJmVeOP5V31rkIlCGyKclwtKIfQ1WaLLUKBFulw-39I 581
fragment/examples/strategies/protein.yaml sha256=OqxX2N5m-l2sqpB8cV_kzec_dFoSDotSiBKCf2Urmzs 1675
fragment/examples/strategies/water6_test.yaml sha256=MHyJ_4-jgwTyHyyIqHa4YI5WgPTR6PXBtZ_vwvkC7VU 1503
fragment/examples/systems/6-benzene.xyz sha256=--1ey-_-pDSBYdMRnSTCVO7dxwr3CNsyq1vpP7nxdIg 4900
fragment/examples/systems/Fw10.frag sha256=4CJCsWAivSxsSWakZnhTEi4HjEiL9wvKuZ9HKIDINp0 2238
fragment/examples/systems/MgOCH2.xyz sha256=Ca3h0LguXi7_CvmfkKZkft6jBXDOeYj2ObAOLjwAP9s 213
fragment/examples/systems/__init__.py sha256=Qg_UCihJIv0ZXF14Q9vRUTKxai6Ttu7JQt1h8wA9jGQ 1139
fragment/examples/systems/acetylene.xyz sha256=jXAWfBHD4fhQnP3rNGInUGynJGiMbt2thYQ2DhZZmK0 175
fragment/examples/systems/benzene.xyz sha256=KiicRXI391L0cypkrm8D9OQPL213q7ZsrsaACIwIanc 592
fragment/examples/systems/ethane.xyz sha256=kZELdToOZSom5L7Ox15jCIbWIzz1l1mUOZ_S0Xm8Pqg 337
fragment/examples/systems/ethanol.xyz sha256=P96gs_NRK4UZpBzmRzaG-hZDMCSYKx_-jackRuYLyDU 378
fragment/examples/systems/ethene.xyz sha256=lPXvZ84u_qSirleyV0rXZ7eNX6_2njprMmdEFjj2qdk 254
fragment/examples/systems/formaldehyde.xyz sha256=FvY7nqvBKEkYoK9kRgWVmxoEBHT-wpoGa-jlVoiGOKk 178
fragment/examples/systems/many_benzenes.xyz sha256=9NyKzbUx0oLl9iCDzUjYa6-c_9xDVHmU11PB-9lkVWw 14550
fragment/examples/systems/mg_complex.xyz sha256=fgaN8AX13EcIOQWwquP4FVrRO8aTaY-DS9-fT-9RWMg 3822
fragment/examples/systems/small_protien.pdb sha256=Jm_hTl8dix19CNW4D1hinEpj-LwtELfYzDOspy68pew 12286
fragment/examples/systems/tetrapeptide.pdb sha256=UvAqPo2Vu__qaaJPR3uh5qaq0UAJNR-C7LHGwijqtj8 6074
fragment/examples/systems/two_AA.xyz sha256=bfmoxVgZ-_Q-IucAQUXqvo8eB6JGCFNWoJL2gvvgNVY 771
fragment/examples/systems/water6.frag sha256=ZKEANn2hUPAdBVyjD96PxpTtuIPRaj3KhAWZcM6fNL8 648
fragment/examples/systems/water6.xyz sha256=0vt4nUKvTY333qq5DefCJKhK_h-0Jut8s-h1Z189D_c 576
fragment/fragmenting/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/fragmenting/abstract.py sha256=NAIicuLY2OeKEvTiwLeQy00GLQ_sAps4X0XVZKEJuDY 16876
fragment/fragmenting/covalent_components.py sha256=SQc1EkxWB9jeLFKZ5ZU5SNJs00x36AflBUD9P0yZWbA 801
fragment/fragmenting/groups.py sha256=7vQBoE95YYrVVSZwYI_iiW9mk8NjWh8dtqXNvyh8kQI 1381
fragment/fragmenting/interaction_energy.py sha256=RbNYspgSsxDkcHuzRefvFi24qF-dS99KXSDmVywJrRc 4481
fragment/fragmenting/water.py sha256=MdHd2t3l9SUUYXFDNZckalXFRcW8aIZu3F-TQPDuD04 1038
fragment/mods/MIC.py sha256=HDudMh4FAP1UR39S7kZE0n3EmOrtA4j_Dynm3IuoL1c 910
fragment/mods/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/mods/distance.py sha256=2VmlAHrTEeieJKjTfZGx9nlnaitT77PuBEKkUtaxAU4 3066
fragment/mods/property_delta.py sha256=gXhkMil5IY-S543PbV_bdg_t1nfbytKgE417ggcVj1w 5682
fragment/mods/util.py sha256=mc7TSgI6PfduliJ41GlhHROjTw4ufTGIttPOdS6MZzA 323
fragment/schemas/__init__.py sha256=3DKGGI2Np-YdfK7jtcrcEcoXs1pni4CWfucTvrxqnR0 320
fragment/schemas/calculation.py sha256=FfWnzv69ajkuB_xFSetfPwO2T0DEW7qbijyDfutcqvU 1164
fragment/schemas/common.py sha256=BwQvaa7yjxv30oSR7d5yYYXzRetBigvTIaJBa8c3agE 266
fragment/schemas/db.py sha256=WXR0a7J_YcF5gR9lbAJsOMqQLoj76GifdvqJwHUjAUA 1086
fragment/schemas/strategy.py sha256=uIJoEiFVPvZLL51GdAZWx-SzYv_Cb_RQQ_hIwP2SGW8 8348
fragment/schemas/workers.py sha256=KDOUmuERJvX2J_rTFNeri_QSIapxTy1x-ZeZxpbM9jw 1843
fragment/systems/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment/util/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
fragment_qc-0.4.4.dist-info/LICENSE sha256=IXuTrWkGg7YVtFXfR9fId7P4pTexKPiS2du1gv4a9pk 11351
fragment_qc-0.4.4.dist-info/METADATA sha256=uUlszfDzYonle-_W6oh_rd5vc1Lm9Go9Kjbywu-nHck 2841
fragment_qc-0.4.4.dist-info/WHEEL sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ 91
fragment_qc-0.4.4.dist-info/entry_points.txt sha256=dbZvig1pLgzOFxtoTvyEWMiLhmzNNNjW9XvN_xDxI5Y 60
fragment_qc-0.4.4.dist-info/top_level.txt sha256=jXyZ9ByxTnZTxyfWlF2O3XTCT0NtMcLxUuLxPBS1n2c 9
fragment_qc-0.4.4.dist-info/RECORD — —

top_level.txt

fragment

entry_points.txt

[console_scripts]
fragment = fragment.app.cli.__main__:main