firecode

View on PyPIReverse Dependencies (1)

1.0.0 firecode-1.0.0-py3-none-any.whl

Wheel Details

Project: firecode
Version: 1.0.0
Filename: firecode-1.0.0-py3-none-any.whl
Download: [link]
Size: 470284
MD5: 214f5fa82500ce956e410d985317741a
SHA256: 6d1e408904a452798d34d5b5798f6afb798518cc831f074eb6c59034c548abc3
Uploaded: 2024-07-05 23:30:44 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: firecode
Version: 1.0.0
Summary: Computational chemistry general purpose ensemble optimizer and transition state builder
Author: Nicolò Tampellini
Author-Email: nicolo.tampellini[at]yale.edu
Home-Page: https://www.github.com/ntampellini/firecode
Keywords: computational chemistry,ASE,transition state,xtb
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: numba-scipy (==0.3.0)
Requires-Dist: cclib (==1.7)
Requires-Dist: periodictable (==1.6.0)
Requires-Dist: matplotlib (==3.4.2)
Requires-Dist: networkx (==2.5.1)
Requires-Dist: ase (==3.21.1)
Requires-Dist: sella (==2.3.2)
Requires-Dist: scikit-learn (==1.0.1)
Requires-Dist: numba (==0.54.1)
Requires-Dist: prettytable (==3.3.0)
Requires-Dist: typing-extensions (==4.8.0)
Requires-Dist: llvmlite
Requires-Dist: importlib-metadata (==7.0.1)
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 25802 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (70.2.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
firecode/TEST_NOTEBOOK.ipynb sha256=oWOuMt5MTOqyExI4e7_JxJfJkm1Y3Myr8jZWFtc4j-I 582473
firecode/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
firecode/__main__.py sha256=KD5xVmJJBkHxXOyrFCg4iCrC4FvZRYPkAzhtsYOKzr8 4876
firecode/_gaussian.py sha256=NC4hHth2povehKxCNwkiMjbl3b1W1i5jhrOXRDtcrCM 3318
firecode/algebra.py sha256=9snWpf8ZXPxmjUQtilexzCQTE3l_qIDklAH3hgW8z6c 12525
firecode/ase_manipulations.py sha256=O58Xsll4kLXiwbypRqMvvCW8pA7L5Eh6Rme-hyMmZL0 33601
firecode/atropisomer_module.py sha256=WIUHoc4X9TYGWxGLP3RmLvo22A46xSast5sJIoKEK0w 21001
firecode/automep.py sha256=ze_2n6Aga83QGmLbpe4n2-GT5QsDygLV4DiDO_aWv6s 5759
firecode/concurrent_test.py sha256=mQk7LC5lHImnm09EoC8w1gGIJ4GJiT5lcc5OAbgNAY8 4388
firecode/embedder.py sha256=_gR0Oegdm0e_sG_5pqnheDoFCQkIXf6N0EHO5Rv70R0 121742
firecode/embedder_options.py sha256=YyY6agSTepD0Qe8BV-dYZO0zTNOkQ-2floR7l5GPCxQ 23825
firecode/embeds.py sha256=sJYPSSBQBlmaEKtiGnJ5quPVr8K3DrCLPeq2n7KfpeU 41147
firecode/errors.py sha256=7zQmpm5uaIuqsFq9bUIkiVzFKtBwBZQNpRFxL9sc9hM 1823
firecode/graph_manipulations.py sha256=_NIbN81aEDGgZKdHc_XjicbhCKSwNsxKBtkEcIxskGU 10682
firecode/hypermolecule_class.py sha256=yVvc9mNfBCdVDxIYVpd-G6ZuHjj74qlF4nKEnFmxmV4 15194
firecode/mep_relaxer.py sha256=dI3PELAmzW5AzooFFMC4JqJmc8-1djVgQVziaNBfA7w 7214
firecode/modify_settings.py sha256=av9qlBhiKppjK9RUlSPJogczkZj__ACBXKSsMkP0DrI 7136
firecode/mprof.py sha256=bRwkrYh2Wq3yVmUn1nUsZLjxPVlPbtoSK9tCHc0jfxk 1840
firecode/multiembed.py sha256=S9cp-v03OBKdP-jqPVIEQo8cNqrOCc4sxiLTBhJWzjY 5543
firecode/nci.py sha256=PNVDDNlJd_jsBMA4Fy_amGmCL7e5yiQTa6a1r5ayKQs 6198
firecode/numba_functions.py sha256=npy8_syDQ7IfpyCBIqTCo6quFD4eNEJ7oXxFAZ-dRxs 8655
firecode/operators.py sha256=K1h3qP_cXqTZ9cWqSHvFTnpvJzOBeL9pwYyoIi34yUM 33405
firecode/optimization_methods.py sha256=V09eaGonu6iYdOYyx_TZOzuWgSq8gVa80Uh8LdrYFV4 26124
firecode/parameters.py sha256=RezkvIsp7Ug5HCqFIcC2vhwdWWKdQl2tF8_n3ca-UAQ 2521
firecode/pka.py sha256=9yD24yxGx9ZIey7WqPrJdiddT_g_xbVuzSwdhG0RILY 11223
firecode/profiler.py sha256=pT7V4ikV_F50wGD85x0ECxw2ptVkTqUl1OieVr0uDOI 505
firecode/pruning.py sha256=0IK_TG2V84EiieN7EWj7VmTkg6dg0t8TiwphS5k6LbE 16867
firecode/pt.py sha256=i7iIKCzIFWaCwd1KdrcrpDvydnnTXKdazy0B4418nfE 1092
firecode/quotes.json sha256=6R4ctYOk2e-pG8tSIgN7lGSJQnJMTJK9qWHYD8GNbk0 223393
firecode/quotes.py sha256=4qZ0f6rRPXU8uo02fR_ISAB0KU2lgdTxwePn16RR1yk 243
firecode/reactive_atoms_classes.py sha256=cAD6PBhOn6DwcujuHR7m_HY-NPQq0uAvSwIoNKR4aAU 26524
firecode/references.py sha256=FIkyPN0Cov20p4Gr7DYcMTmharI3nfBME3XQEWn6U5g 552
firecode/rmsd.py sha256=zqNHBSDKZykMKjoVWLZ19mK4myekeqrumMLXflUsliw 1836
firecode/settings.py sha256=UecUOX1oRUsmFw3JNYYReEsnaskTwwg6tM2GCcndK-8 2285
firecode/solvents.py sha256=XCTZmzcrKVjZbbDB2JsJrad5LdHQaaWnVMq9aCQqfYo 3356
firecode/tests.py sha256=bAe-MyCOSOjwy389ga6RJWN-XZxWc_wSy43cH0CZNUA 5353
firecode/torsion_module.py sha256=NuSztGrsYX7tF4eBWlzTThgBwKbVsJU6IckVHO98qtM 40501
firecode/utils.py sha256=QseL0xW6-ZLGloD65GZP2ibdLvuFHOOWwue37-hrUcA 17890
firecode/calculators/__init__.py sha256=8dLRxiQgyyQ8Qm41HdP5-L9yAvRUOiNamxbzLbO7SoU 943
firecode/calculators/_gaussian.py sha256=oSmGq9QDNvFZvR5LDllQ8-xQDoOGq_h-ogxThlBWJuc 3319
firecode/calculators/_mopac.py sha256=F-OlIjAPZLxnmcUP0ZhKnOcMvSrCROBH43tMaMagX2M 9775
firecode/calculators/_openbabel.py sha256=5QPOze82juP1P_UABkv2IiZWQiqh-9PfB0H3hhCM6I0 6299
firecode/calculators/_orca.py sha256=_CkT7eZ3jZo6vEUe6qdbl-PRFbPayntWz67DKSw_vR0 3933
firecode/calculators/_xtb.py sha256=dcMrZbXKLrnVAGwfDzz0LCV9XfDB2SQGLdkEeOr7l6o 25457
firecode/tests/C2F2H4.xyz sha256=VDZJ9LtD3ORSKRRukSf7NN1mQAMt7lr63dFO-Dx-GqY 419
firecode/tests/C2H4.xyz sha256=U8dWjjb3Tj7vd0vAq9gEJY_0htkrkJCraEOVNYmdfC0 302
firecode/tests/CH3Cl.xyz sha256=PNudbEEkR_8HOCA5LFXj5tSxaqF64pMpvDKM1FIeTuw 253
firecode/tests/HCOOH.xyz sha256=z2QuTIbs6oa4tbncJIj3YcjkeFb4W0N0ByfdLzPyWM8 253
firecode/tests/HCOOOH.xyz sha256=lJ2yAT_fPNTpiMqzXtZci35sl0cVeyA7W_NTXy-Yhn0 331
firecode/tests/chelotropic.txt sha256=c6Eb2Ov1DSbf1ZJEq2eqP_-ggSXzxg0wOu0T7rKxprk 54
firecode/tests/cyclical.txt sha256=FnO5yHL6UmPPU2KpXoXrEXH08xWBuvrDs4WXQVnD5VI 54
firecode/tests/dihedral.txt sha256=90O9sTiAub6io_cRkNDS13TZEa9b7FY1EyLn1ecYIkw 31
firecode/tests/string.txt sha256=Y0ceE2cVEDinmNO_2VJ0J03kj_Svp7yQPkDP3Z9YXqA 54
firecode/tests/trimolecular.txt sha256=Jyb9rjstkw4FHhwBny2dhVs8NIZcLeu13f7BdikY6IA 222
firecode-1.0.0.dist-info/LICENSE sha256=pWgb-bBdsU2Gd2kwAXxketnm5W_2u8_fIeWEgojfrxs 7651
firecode-1.0.0.dist-info/METADATA sha256=pADxE7XDcwAk-l6LufTrW3PfZOs4ungDnBdnUDDPEAU 26928
firecode-1.0.0.dist-info/WHEEL sha256=y4mX-SOX4fYIkonsAGA5N0Oy-8_gI4FXw5HNI1xqvWg 91
firecode-1.0.0.dist-info/top_level.txt sha256=sk0oCU1-MShtMTQyMEUbb975-DiBWmB0w-BT_F3pWbo 9
firecode-1.0.0.dist-info/RECORD

top_level.txt

firecode