Wheelodex » Projects » conformer-qc

conformer-qc

View on PyPI — Reverse Dependencies (2)

0.1.4 conformer_qc-0.1.4-py3-none-any.whl

Wheel Details

Project: conformer-qc
Version: 0.1.4
Filename: conformer_qc-0.1.4-py3-none-any.whl
Download: [link]
Size: 99238
MD5: 3ce0a3c6c293f47515e79f7b134a5dfc
SHA256: 1a53fecb73c7fc78d66f6ee61a2078ad1d76d49a37fce87bc5fa1726e83aea86
Uploaded: 2025-01-16 20:18:16 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.2
Name: conformer-qc
Version: 0.1.4
Summary: Molecular geometry library
Author: Joshua Shockey, Sharique Ahmed
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/conformer
Project-Url: Issues, https://gitlab.com/fragment-qc/conformer/-/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: numpy (>=1.21)
Requires-Dist: scipy (>=1.7)
Requires-Dist: peewee (<4.0,>=3.16)
Requires-Dist: pyyaml (>=6.0.1)
Requires-Dist: qcelemental (>=0.27)
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: sphinx; extra == "docs"
Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
Requires-Dist: sphinxcontrib-katex; extra == "docs"
Requires-Dist: furo; extra == "docs"
Requires-Dist: ruff; extra == "dev"
Requires-Dist: esbonio; extra == "dev"
Requires-Dist: sphinx-autobuild; extra == "dev"
Requires-Dist: unittest-xml-reporting; extra == "dev"
Requires-Dist: licenseheaders; extra == "dev"
Requires-Dist: build; extra == "build"
Requires-Dist: twine; extra == "build"
Provides-Extra: docs
Provides-Extra: dev
Provides-Extra: build
Description-Content-Type: text/markdown
[Description omitted; length: 132 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.8.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
conformer/__init__.py sha256=rUeIWx_yakN3SaeAcpj1qIbJwW459g_LeW79G2_tlzc 228
conformer/common.py sha256=4OfzeuxXvz4R_tvX2HnsZsbSwrVSOhoaGJW2XnQt-Gk 12103
conformer/elements.py sha256=WqSI7kp1qbL-UKkdQ5ZWMcjWFfnXChPePabQQOAkuPA 1795
conformer/export.py sha256=2_Ev0f0VQVy565eU80xwOgBB-sqXOlH1O68G5TiPpDc 4496
conformer/periodic.py sha256=_MNbJzBwJ03_8epPO3XzaMvysM6UWAIoEuxCW2Tza58 6365
conformer/project.py sha256=7NQ3_87Y6Wcm-wWcC1gT80slW_ANHazlYnYDk2KeNtM 24414
conformer/records.py sha256=DSTYW5CoVvHfbcdNZPh5C_l-DXNZc_RWtis2fFpla3c 8803
conformer/registry.yaml sha256=HVgpw3NYdqpkVh1vEINS6RN-Ap_T6TztsepyKPPJEDU 664
conformer/spatial.py sha256=nYqJmBgPG-tZmHZEPfD8SAXPXTRATVPrWvTmSVsZjvA 17643
conformer/stages.py sha256=f_OoLnachCQnS3OmhCexclDSc9LL20AfAalPXWANNzQ 3030
conformer/systems.py sha256=-Y7r2pc6Yn59AWFLWTmTQHPG0arbTbuvmCQX6DjCnqE 50327
conformer/util.py sha256=fPEUTnx9HQ9Blc3KhhIZehkAdgmB4Ff-_vLeCAELT-s 2179
conformer/db/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
conformer/db/models.py sha256=E2kemt_Hfr2HKpus0_-JxsHAgW42Zy-x1kog6j1ARQ4 24810
conformer/db/migrations/__init__.py sha256=JYnisCbRP7T9Foj3ApsQFr6x1uDHZk8hdoQDfN90YyY 134
conformer/example_systems/F-water-10-cluster.frag sha256=4CJCsWAivSxsSWakZnhTEi4HjEiL9wvKuZ9HKIDINp0 2238
conformer/example_systems/__init__.py sha256=fhebYslew-LdH_jdAdBOLg7hvMoML6Ms4ofjYZC62Hg 694
conformer/example_systems/acetylene.xyz sha256=jXAWfBHD4fhQnP3rNGInUGynJGiMbt2thYQ2DhZZmK0 175
conformer/example_systems/benzene-6-cluster.xyz sha256=--1ey-_-pDSBYdMRnSTCVO7dxwr3CNsyq1vpP7nxdIg 4900
conformer/example_systems/benzene.xyz sha256=KiicRXI391L0cypkrm8D9OQPL213q7ZsrsaACIwIanc 592
conformer/example_systems/dipeptide.xyz sha256=bfmoxVgZ-_Q-IucAQUXqvo8eB6JGCFNWoJL2gvvgNVY 771
conformer/example_systems/ethane.xyz sha256=kZELdToOZSom5L7Ox15jCIbWIzz1l1mUOZ_S0Xm8Pqg 337
conformer/example_systems/ethanol.xyz sha256=P96gs_NRK4UZpBzmRzaG-hZDMCSYKx_-jackRuYLyDU 378
conformer/example_systems/ethene.xyz sha256=lPXvZ84u_qSirleyV0rXZ7eNX6_2njprMmdEFjj2qdk 254
conformer/example_systems/formaldehyde.xyz sha256=FvY7nqvBKEkYoK9kRgWVmxoEBHT-wpoGa-jlVoiGOKk 178
conformer/example_systems/small_protien.pdb sha256=Jm_hTl8dix19CNW4D1hinEpj-LwtELfYzDOspy68pew 12286
conformer/example_systems/tetrapeptide.pdb sha256=UvAqPo2Vu__qaaJPR3uh5qaq0UAJNR-C7LHGwijqtj8 6074
conformer/example_systems/water-6-cluster.frag sha256=ZKEANn2hUPAdBVyjD96PxpTtuIPRaj3KhAWZcM6fNL8 648
conformer/example_systems/water-6-cluster.xyz sha256=0vt4nUKvTY333qq5DefCJKhK_h-0Jut8s-h1Z189D_c 576
conformer/example_systems/water.xyz sha256=lPXVnx-n2MoIqZsdlU8VS3CZjpdnbqjjkOYg54E5JvA 131
conformer/geometry_readers/__init__.py sha256=J0PuT9Dj9TOnyWVTv_VNOs4NnBADC5OLXZwaZ25uWqw 147
conformer/geometry_readers/common.py sha256=2tducmnC0tslWTkhF8ZBGiZQUQXSKK0WFN-CEshKiaU 1496
conformer/geometry_readers/frag.py sha256=UbIbHc7chm28iyo8DxlBprfdcadiAX5FQOB3B1oB5nE 1350
conformer/geometry_readers/pdb.py sha256=0dpqxCFUKX1NZxHMGGSv_uMhWns_LdY9C04owQ3znp4 1559
conformer/geometry_readers/util.py sha256=Ybe_iZ4J7GxE1SPwywBusePUXBwR8n_pMXiTN0q5OLw 3240
conformer/geometry_readers/xyz.py sha256=zBNLShbcp7mesGJQ1kqJI0c6enzAMhLpm-LobbmT01E 2021
conformer/mods/MIC.py sha256=9r-OYbtyGoP3stXgTT7M7X5A2iFdor1IFShbT7FePLM 5215
conformer/mods/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
conformer/mods/capping.py sha256=0J8pHc7Vj_VtWsTz4gMw-H7U-hoIgPvdgZwX0npG61A 2490
conformer/mods/counterpoise.py sha256=CN0HW9w8PG8uOCp_taHiCyG0uMD-7vJT3RtCmtduWyQ 1363
conformer_core/README.md sha256=ncmflhQttbpcu8txiY5HUcV9usc3RxADd6k-ihCdpGc 307
conformer_core/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
conformer_core/accessors.py sha256=xic5qaKBhMqUm49OEOSBU0kUnQGhiVnu3cweb_1HhrU 4246
conformer_core/caching.py sha256=ifBfAsoeNxS0TerrL5g_8nSBSvulLUNldTTHibCq2T0 1213
conformer_core/calculation.py sha256=qNXOuBml2q-xv_LH02jE7Wds_XlDXRWWPKegsBLUzrw 4297
conformer_core/records.py sha256=difKqwIcSLkKI83oFnVU_AA43LNzQzRf989qXnKB9mM 1614
conformer_core/registry.py sha256=7Zx0cVrOufYHrNhDHg58oYRwAc64Jg30nwH-CcJ1WSM 5385
conformer_core/registry.yaml sha256=H81MiDwJ2pY4m8zgzGGbM2AytSJkkDvBdd8SpcuR18I 393
conformer_core/stages.py sha256=gLGvUnAhcFhvKtoPl3c2uODo9aZl3kZ6q6ET3ypSGy8 13717
conformer_core/testing.py sha256=J-2e5H4TFQZcnIi7PTjkYMdO6TOfdTvbJ-7O6fRJUfw 1669
conformer_core/util.py sha256=qklk3NpKMtKlyRgJq2WDl0JAZroY6dX7H5oPNYLmJwg 2291
conformer_core/db/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
conformer_core/db/models.py sha256=NAgJRZzFTpOQXj7sHVruIFzV3dwb1VKnXOaRmuKN8qg 22280
conformer_core/db/migrations/__init__.py sha256=wL9TJhNUsIoCrCDf3mlp7L51wkFcLbGh_9OuF_QYCuw 162
conformer_core/db/migrations/__main__.py sha256=kE4BEtQtEApTYeQWRW551o6er-KzA2hskRtt80XVaF0 4208
conformer_core/db/migrations/migration_20240818_231652.py sha256=dS93_OHymEbtAopvpFWmQs-luH5_27Pz1Ou1vLX7Mvs 770
conformer_core/db/migrations/migration_20240819_015214.py sha256=Szl_zu7bvEPVFSyoN_kgwx-fDUAmVon7gympqks79IQ 3095
conformer_core/properties/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
conformer_core/properties/core.py sha256=3zv8D2UdzQgxCbVZAi33wAlBOsQyf9_ZTI_d6NQ8FTQ 6124
conformer_core/properties/extraction.py sha256=Flt0kRmvrQ8vXUU9ar8f9Dl4ESdoc4sOlaXyHpZ53h8 10482
conformer_qc-0.1.4.dist-info/METADATA sha256=12kzYNQR4D93Etbg5pvPJCBdJWQIjzR6mpUNg4fStqM 1793
conformer_qc-0.1.4.dist-info/WHEEL sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8 91
conformer_qc-0.1.4.dist-info/top_level.txt sha256=5CxjRqQL0oAQjHEO7-pjagYPWEPLNDtU8QThDMj9Dh8 25
conformer_qc-0.1.4.dist-info/RECORD — —

top_level.txt

conformer
conformer_core