mispr

View on PyPIReverse Dependencies (0)

0.0.4 mispr-0.0.4-py3-none-any.whl

Wheel Details

Project: mispr
Version: 0.0.4
Filename: mispr-0.0.4-py3-none-any.whl
Download: [link]
Size: 138438
MD5: 91d3e0ec2cef3bc7b94e0d44de410f0d
SHA256: 8ea6bf5c308d0e509a3fd6a26e3ec5d742fc8c1a3c054c46fa0b7e292dc25e8b
Uploaded: 2023-07-16 00:54:54 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: mispr
Version: 0.0.4
Summary: mispr contains FireWorks workflows for Materials Science
Author: Rasha Atwi, Matthew Bliss
Author-Email: rasha.atwi[at]stonybrook.edu, matthew.bliss[at]stonybrook.edu
Home-Page: https://github.com/molmd/mispr
Classifier: Programming Language :: Python :: 3
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Information Technology
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.6
Requires-Dist: numpy (>=1.21.1)
Requires-Dist: pymongo (>=3.11.0)
Requires-Dist: pymongo (<=3.12.0)
Requires-Dist: matplotlib (>=3.3.1)
Requires-Dist: networkx (>=2.5)
Requires-Dist: fireworks (>=1.9.6)
Requires-Dist: monty (>=4.0.0)
Requires-Dist: scipy (>=1.5.2)
Requires-Dist: pandas (>=1.1.2)
Requires-Dist: pubchempy
Requires-Dist: parmed
Requires-Dist: mdproptools
License-File: LICENSE
[Description omitted; length: 2510 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.37.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
mispr/__init__.py sha256=2GWffEF1rjyrveUGdfR8y3cl3JUnX0gJjr8Ryy_u4JQ 21
mispr/common/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/common/pubchem.py sha256=_-x3FSzPIU-W5oge9LDZwVkdppxw1CabAf0DepqNyIA 3266
mispr/gaussian/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/gaussian/database.py sha256=T6dtNsW4fV_IRW2YIS77XEljZgIaLeP3a4Sz-lDzZdk 17589
mispr/gaussian/defaults.py sha256=mLpR7V4S1akIPwfhjOMh6VXEiOalYFHO1IUsVAvAp9c 958
mispr/gaussian/data/h_pot.bib sha256=Lxt6_u6En0yueGe_LVLVPLqX2eEoQXnAqZyQ2w7sJ9Q 302
mispr/gaussian/data/li_pot.bib sha256=IpvifRSsrcXhOI9LdUgy9cl1AQ7a2DQtZMPBDPopnOg 285
mispr/gaussian/data/mg_pot.bib sha256=CfbGZUNqcGUa-qrnI07nFygq1Z2nQGeOfmBAap4SPjQ 241
mispr/gaussian/firetasks/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/gaussian/firetasks/geo_transformation.py sha256=KA7NfS00suxeEXYlaEIF4UC6nFjXu2eUD7FPQ8QmKtc 29470
mispr/gaussian/firetasks/parse_outputs.py sha256=bvn6M6DC-l1dPk3VO7pAjEaPN4Tt4pEmsYj_9jBlHCY 50644
mispr/gaussian/firetasks/run_calc.py sha256=8UWXqc2znym44MbK9jmfcTOAgTKClFloT3GJDZu-l5U 14771
mispr/gaussian/firetasks/write_inputs.py sha256=c0xlQh1dZRmRS2OoxGJp0z3gQWaVQlsHMwcvkqwv2ng 5413
mispr/gaussian/fireworks/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/gaussian/fireworks/break_mol.py sha256=Y_632P5S0PqiseSvLtoI4p2TmRzQdnWcxSR9lhgIcUc 5011
mispr/gaussian/fireworks/core.py sha256=4JMTjuCPi44CyFzH-g75waAHNP7hxeNnSS2_f5bedjc 10448
mispr/gaussian/utilities/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/gaussian/utilities/db_utilities.py sha256=akJb_lLeSmA-FLp76LSvd-vmva7pypoJMEA7pnOvo-o 1191
mispr/gaussian/utilities/dbdoc.py sha256=rkFmUewxHUYjCw7-yhp_Dxvltxyf8fCdUMR1rPb8QJE 5476
mispr/gaussian/utilities/files.py sha256=cDKpaCgE7Fr4iDH-rfYycCWbzAhwns6kHqy8d5bvAuc 2500
mispr/gaussian/utilities/fw_utilities.py sha256=_ZImoQNMfb2akMhuqv7wyBqBMd9D4e4OmKA5WjDfQ_Y 9426
mispr/gaussian/utilities/gout.py sha256=tBK-WnlBIJNK1oaQquMuV0pT_ONfQoUjOWaZIQ3i1LM 5636
mispr/gaussian/utilities/inputs.py sha256=UB82qOc2MPAiVrY5IIKayRe_N3zwJMFFVnbtVeKNha0 7833
mispr/gaussian/utilities/metadata.py sha256=hNnmBi72ucN9p3u-WrRK8WmKRavLOr0Lao7SNttFXzc 2407
mispr/gaussian/utilities/misc.py sha256=kX2d1gYz1ydHbILALulGP1G0zcG3Un8PSMu361llb2k 3355
mispr/gaussian/utilities/mol.py sha256=Taf0R1ukbW2WvUMd2ciBp7evqJkHWK8p0-NR88EY53Q 14438
mispr/gaussian/utilities/rdkit.py sha256=J665IJPM8aJYJMxQL_m3iJCmNZBZlgxopYPCkDgwJ-k 5873
mispr/gaussian/workflows/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/gaussian/workflows/base/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/gaussian/workflows/base/bde.py sha256=ZwsCpTnI0GOhnk65bIQjvSphzgH-xMwQL_41w1Kvxh4 8958
mispr/gaussian/workflows/base/binding_energy.py sha256=4QMISuoHaYb181ONz1FZBw-Xsq0qdF5q4LXMRu4gunw 9006
mispr/gaussian/workflows/base/core.py sha256=D7lwe3Bx55T-pAvWl15KkrMCnp3bN63WAPt2L_TDWFY 14144
mispr/gaussian/workflows/base/esp.py sha256=y2PxrCJBi_unRtuSrXaEUI8jbfRWu9Vr1zYdYiOl7Mc 7255
mispr/gaussian/workflows/base/ip_ea.py sha256=QBjw81uvO_uOOgwl0zE0PsSuzY-4Mqrs5uPI-q7gvZw 22767
mispr/gaussian/workflows/base/nmr.py sha256=AJ9-jWmYGHgQFvdUqzL_MoZb7XKe-Q9SHW18DKWV4X0 6768
mispr/hybrid/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/hybrid/defaults.py sha256=RTLNQ470XpVz_SroTtB07pdiItR2CUddqHmrSVpWw3o 1106
mispr/hybrid/firetasks/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/hybrid/firetasks/nmr_from_md.py sha256=GtfOQ6ssJqyx2FaxjHLnrc-Ye-w5aGUwLgRLC_WoHmA 2868
mispr/hybrid/workflows/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/hybrid/workflows/core.py sha256=10UoYj-cvxvsoNR4zRDUfzjHbqk2Rj085PAfQe_iBSE 5494
mispr/hybrid/workflows/nmr.py sha256=wtVXCMgnFK6iUSFmHGdl1PWP8V07KOewHIk0nthrcD4 12531
mispr/lammps/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/lammps/database.py sha256=sYWj0Jy3VoILTplS6QQVCQJjF5roJD4PQFFbmMDe2M8 8713
mispr/lammps/defaults.py sha256=pu1lDY6Lo8fkr5XpV8dpJc2lJ0Xu3fpww827owPAnaY 6967
mispr/lammps/data/masses.json sha256=HVEEBkxRKIcl0u-A4q2M9G3hb8gCnUpMpHUq6pH6AXc 2145
mispr/lammps/firetasks/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/lammps/firetasks/parse_outputs.py sha256=JWgxf0zHF0UmSW70o69lm_YM-M_J0BbJy5Xr3e6evNI 27523
mispr/lammps/firetasks/run.py sha256=p_5gDVo9496GW1_zI6MCd21sTsFgNRJJxeMwIbtqJoU 10672
mispr/lammps/firetasks/write_inputs.py sha256=4GbjXYazfNzXDpoVsLTzOsQBb9Lnw1iTHeT0QmG7bCo 16308
mispr/lammps/fireworks/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/lammps/fireworks/core.py sha256=M7UE0VZVW_gG3q_o2XY4wr0gYzDlqSLZmq41Kuv9gyM 11696
mispr/lammps/tests/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/lammps/tests/antechamber.py sha256=mhzL_e9MLm8iJu4V2bFfXLC0Fy4qGk3MlDTx1TKFf-k 966
mispr/lammps/tests/base_test.py sha256=oyRaQxAb_ITJYadNHMCk4Sir09dwn9XiojCFKfDuCfE 13544
mispr/lammps/tests/control.py sha256=GnnFXeEqGaep3qOMPs6u6X5MImGTkVh1Xyf2y_hBgLk 4922
mispr/lammps/tests/custom_data_workflow.py sha256=XVeoY4EJNjXTMJSF8UHqbbJnnTDzETg1LFDHq1V23gE 5887
mispr/lammps/tests/data.py sha256=jV8fwKslUkmdZBvsUsNWe3DibN3_QPdKUvzgYL6yX_U 9852
mispr/lammps/tests/electrolyte_wf.py sha256=pU6K8evDS4DOvaUrC7qOPeLYg1IHJc9-8sf2hV0fZxY 7133
mispr/lammps/tests/esp_to_ff_dict_custom.py sha256=bBNg6qFtZjszhkEXBi--5zcoB0Dtwox8I1rqe-nCA2M 6091
mispr/lammps/tests/esp_to_ff_dict_function.py sha256=EAjJdi44LxEuWPF90WO6U_WFUO0ILCnUnfF4G3JlhlY 6869
mispr/lammps/tests/liquid_wf_local.py sha256=ts4tjEiR95EGITjKNPPbJl2mV7muHAvBOF8PDNv-5qE 7137
mispr/lammps/tests/parmchk.py sha256=r-L5WStWk9BXhWlS9wwdQCzOEsrRzyjEV2lfsstx-QQ 959
mispr/lammps/tests/prmtop.py sha256=aNz-PNoAl1NmOg8rxDeKKbWm72AQrLOPOeah9Haacho 3594
mispr/lammps/tests/run_lammps.py sha256=eo-W_61vXTC0ziwqQ7lrmBwg9al4OP20GFJQi-4Bh-A 2674
mispr/lammps/tests/tleap.py sha256=FUqr1TsEpdKTb8U2h0BfB_NFV81r4B9gADyoYBk8NLE 1311
mispr/lammps/utilities/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/lammps/utilities/opls.py sha256=3zkYD5H1STuIjCj_z8ZhKZbgzdaymIRAVnboqi-8wow 18470
mispr/lammps/utilities/utilities.py sha256=TZOhcKHE1c2XgyUwqm9gKwZEb6lG9ypIrQ7NfiZR6go 5397
mispr/lammps/workflows/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mispr/lammps/workflows/base.py sha256=iaL0Yf7qGcMUDchqXgIU_J-s0cY_Mw-Q71KUlVRebGg 15679
mispr-0.0.4.dist-info/LICENSE sha256=FB_iSRvz1ztJIvYwAKVjm1VLphw8QiFGzTfsNYVLH10 1088
mispr-0.0.4.dist-info/METADATA sha256=0-MRqBpFpsoXzZ590YB_DjW20oJ0H0GeAH_PrPdi-UE 3512
mispr-0.0.4.dist-info/WHEEL sha256=ewwEueio1C2XeHTvT17n8dZUJgOvyCWCt0WVNLClP9o 92
mispr-0.0.4.dist-info/top_level.txt sha256=pzNI7UNOdznbpEWvn3Ri4af6KnPmj5YlXWWZHzVy5P8 6
mispr-0.0.4.dist-info/RECORD

top_level.txt

mispr