aiida-gromacs
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2.0.10 | aiida_gromacs-2.0.10-py3-none-any.whl |
Wheel Details
Project: | aiida-gromacs |
Version: | 2.0.10 |
Filename: | aiida_gromacs-2.0.10-py3-none-any.whl |
Download: | [link] |
Size: | 71198 |
MD5: | aa1c4f5fcb57e9a37af17b2b5c43be8f |
SHA256: | 99880f73ed9eb0329a491333c3b9b467f3c052e74a8eb9779247ca9b18db20c8 |
Uploaded: | 2025-02-10 16:44:25 +0000 |
dist-info
METADATA · WHEEL · RECORD · entry_points.txt
METADATA
WHEEL
Wheel-Version: | 1.0 |
Generator: | flit 3.10.1 |
Root-Is-Purelib: | true |
Tag: | py3-none-any |
RECORD
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aiida_gromacs/__init__.py | sha256=v9kF7jgNfIoQXn-LFcVH-yHdk0yIPtCnYbBT9wQx2fw | 121 |
aiida_gromacs/helpers.py | sha256=313oMolD1l2yDbRXYrdiC7b_o7Vh97EfvjOHcz5j2ck | 3504 |
aiida_gromacs/calculations/__init__.py | sha256=lpCJ9QG5SEtpejReaV6Qqc60ujGywrliPs5C4lUFBAk | 97 |
aiida_gromacs/calculations/editconf.py | sha256=as96KQcPm4brpJI86LS9lWtCD6A6Ics6-iUDPl8mGs8 | 4342 |
aiida_gromacs/calculations/genericMD.py | sha256=fJrf9xHih6eYn5vgI_Pwj-13NAR0HG3tQdYPz4rbgI4 | 6020 |
aiida_gromacs/calculations/genion.py | sha256=d0EyaVp6cz9H8eSLo7CR5OTAUD90ftNMvfLs2Pz5HtY | 4698 |
aiida_gromacs/calculations/grompp.py | sha256=7LgRY2UlibRH7Leq63IwVycLYZwzT9MXB64_Ef5b_9M | 6247 |
aiida_gromacs/calculations/make_ndx.py | sha256=NVX5fqHek10QDWHjvgYd73jy9t_KecqdxOSjKgRUp5s | 4933 |
aiida_gromacs/calculations/mdrun.py | sha256=wJ18jzHeq-tYb3Ynbxh-O5vx_pRdpVaYJ4zrAnj0hOM | 7550 |
aiida_gromacs/calculations/pdb2gmx.py | sha256=MfSDu92UVrQ54iYv7pKn99dw3s4aRMfWMBdZuORIoZY | 4038 |
aiida_gromacs/calculations/solvate.py | sha256=W041RRCJ_XuKVaX46ifKzG7zfPwfEZLhdGmaJCQiueE | 3639 |
aiida_gromacs/cli/createarchive.py | sha256=kIfQ-UCmYJn90jwFSGEKTr5K8DfhzBYT65JQ2EfbULQ | 991 |
aiida_gromacs/cli/editconf.py | sha256=rxLMFT-p23AyehjauOEIhPJwbFnWBFYWt7KTS18YE4Y | 5778 |
aiida_gromacs/cli/genericMD.py | sha256=0QbkUkMayjGQBFbwa8UlYzTIut4Mu4UWxXnauJ6Gzug | 5119 |
aiida_gromacs/cli/genion.py | sha256=gyg0a73xuYcqvjVqPy80xNS0zJgTuW4rjO8aGobZ5cs | 5249 |
aiida_gromacs/cli/grompp.py | sha256=tASZXB-8FBMCTySb8XnyutV_puu8HV_mIbDjmCsOUds | 7044 |
aiida_gromacs/cli/make_ndx.py | sha256=JkUu_oSJdyr2bsIuojE4ORnrHkFvRZwCSu82npwqDEw | 4061 |
aiida_gromacs/cli/mdrun.py | sha256=GCZgf0k1Eg9s6dCYWxdoGodNCMFBHL-cU3M8vmQrDcU | 10073 |
aiida_gromacs/cli/pdb2gmx.py | sha256=S9iU9iY5lp46GkfAEsAsswD7ula1xoF5FIt5JrOlh8c | 5988 |
aiida_gromacs/cli/solvate.py | sha256=zpPT09Y0nFd6xgEziHVN9VSaQ7nOKgWhg2JiEJWiy0s | 4246 |
aiida_gromacs/commands/provenance.py | sha256=4nR7h8sErpxvblALMPTgHUaFFNBsluRcm_XolrfM4mM | 528 |
aiida_gromacs/data/__init__.py | sha256=lpCJ9QG5SEtpejReaV6Qqc60ujGywrliPs5C4lUFBAk | 97 |
aiida_gromacs/data/editconf.py | sha256=unSqPUUqHnl6ywKyhCipQI3k5HbBh2h4zYZBY_eRmpU | 3392 |
aiida_gromacs/data/genion.py | sha256=ktlZd6jC1MBoH2l0PqPc2lP0fP_QXO3QERf3XwsRFqU | 3660 |
aiida_gromacs/data/grompp.py | sha256=MmBChdchgmMczeMbhfbqXkTIBmqKVMmA_JKjmq-AZAc | 3457 |
aiida_gromacs/data/make_ndx.py | sha256=QAJycRJzcvoxBIZDMJGhAFJKiflR3Ty1yb6JGrV7kTE | 2677 |
aiida_gromacs/data/mdrun.py | sha256=qL0xZ-ia7hePF2aOvTIbePROffAw2zdFB1UrDYlsi_g | 5065 |
aiida_gromacs/data/pdb2gmx.py | sha256=JvHJ-qu7b5JCTlns2ZvJU3rdK39a360U8k_BSebq9oo | 3371 |
aiida_gromacs/data/solvate.py | sha256=OucUwv1J4X1QBnCN49WVxQdgISYBMiRJ0U4EVhRMw78 | 2722 |
aiida_gromacs/parsers/__init__.py | sha256=2Hdkz1cnkCyFt8l0igrd-2Ndwf6o-jIc2B8u9_BNNUA | 96 |
aiida_gromacs/parsers/editconf.py | sha256=RFs0qmfAjfCyp9S5CRjpofx9HbrLxbdSk9Aj4AKwVts | 2848 |
aiida_gromacs/parsers/genericMD.py | sha256=RVRqQyZ0V8K3tK5c50VhiMOrcw3BpietL4vdNwtXbms | 4163 |
aiida_gromacs/parsers/genion.py | sha256=HPnXWlQN_NJlDlkx6aCHvk8twShexndbleTBn0cMqDg | 2502 |
aiida_gromacs/parsers/grompp.py | sha256=e7K235S6a9Xu4TzjY24XcNv-P8IgT3-9gRD8XhWWkbQ | 2898 |
aiida_gromacs/parsers/make_ndx.py | sha256=Im2AeaOBv9j2RatFM9aa4iluFiBww25z9ff8ild8BpM | 2809 |
aiida_gromacs/parsers/mdrun.py | sha256=1OfAMBdvrp4V5jAj4zbJUHMDpVAJNtb_gZvKLciLk-k | 6599 |
aiida_gromacs/parsers/pdb2gmx.py | sha256=_YSiXaYO78qq8ctSGqYcQUGSCBAUQuSOMiwauZpkn1g | 2948 |
aiida_gromacs/parsers/solvate.py | sha256=5KqjIGUMqT-tzDUKsWps91YdPlsYeMIoX1_JJ0w7ZV0 | 2509 |
aiida_gromacs/utils/displayprovenance.py | sha256=xqiwTjLOlFQ9yiTBVwnmbKYGYqCZ8P68YIsKPifef_Q | 2484 |
aiida_gromacs/utils/fileparsers.py | sha256=xV5x-ZBP2_10i1-_MW-4I-T4Udnwy5Xf235acu2rbjc | 9898 |
aiida_gromacs/utils/inspectdb.py | sha256=1qvvQon7oCaYpIU7ol39wHpfXDsoO84EchkOK6AXW6w | 3431 |
aiida_gromacs/utils/querydb.py | sha256=rkxO_iqph-wZDTpM_XH-34GmjN8ULd72wZKAtvfhuyk | 824 |
aiida_gromacs/utils/searchprevious.py | sha256=fQLg3KNI5uDN6Tg7DVmShOwO_U1WVlJvlWHuYlc5azw | 7854 |
aiida_gromacs/utils/topfile_utils.py | sha256=gv3MD0_-XsFLUWkaRg5sE866OEjk6vmi_0fZDweYuaY | 3587 |
aiida_gromacs/workflows/__init__.py | sha256=lpCJ9QG5SEtpejReaV6Qqc60ujGywrliPs5C4lUFBAk | 97 |
aiida_gromacs/workflows/simsetup.py | sha256=VBPcqS53uUzEDqNppvuIaeiAR9gNs7SX7nkq2u7vDwY | 11987 |
aiida_gromacs-2.0.10.dist-info/entry_points.txt | sha256=7bX_GdGmYPq_LwToUqOCFDGUYzQHMnDAc60CCPFKKYc | 2070 |
aiida_gromacs-2.0.10.dist-info/LICENSE | sha256=9ALVSjL8EFRS4rj8j1Npl4JLOSJox3Y2tqU_rdWShVg | 1076 |
aiida_gromacs-2.0.10.dist-info/WHEEL | sha256=CpUCUxeHQbRN5UGRQHYRJorO5Af-Qy_fHMctcQ8DSGI | 82 |
aiida_gromacs-2.0.10.dist-info/METADATA | sha256=no2fwUVP_6-VKNmWTNtZJEjhZ8EkTm2x9DJq9ZwaXVw | 3222 |
aiida_gromacs-2.0.10.dist-info/RECORD | — | — |
entry_points.txt
gromacs.editconf = aiida_gromacs.calculations.editconf:EditconfCalculation
gromacs.genericMD = aiida_gromacs.calculations.genericMD:GenericCalculation
gromacs.genion = aiida_gromacs.calculations.genion:GenionCalculation
gromacs.grompp = aiida_gromacs.calculations.grompp:GromppCalculation
gromacs.make_ndx = aiida_gromacs.calculations.make_ndx:Make_ndxCalculation
gromacs.mdrun = aiida_gromacs.calculations.mdrun:MdrunCalculation
gromacs.pdb2gmx = aiida_gromacs.calculations.pdb2gmx:Pdb2gmxCalculation
gromacs.solvate = aiida_gromacs.calculations.solvate:SolvateCalculation
provenance = aiida_gromacs.commands.provenance:provenance
gromacs.editconf = aiida_gromacs.data.editconf:EditconfParameters
gromacs.genion = aiida_gromacs.data.genion:GenionParameters
gromacs.grompp = aiida_gromacs.data.grompp:GromppParameters
gromacs.make_ndx = aiida_gromacs.data.make_ndx:Make_ndxParameters
gromacs.mdrun = aiida_gromacs.data.mdrun:MdrunParameters
gromacs.pdb2gmx = aiida_gromacs.data.pdb2gmx:Pdb2gmxParameters
gromacs.solvate = aiida_gromacs.data.solvate:SolvateParameters
gromacs.editconf = aiida_gromacs.parsers.editconf:EditconfParser
gromacs.genericMD = aiida_gromacs.parsers.genericMD:GenericParser
gromacs.genion = aiida_gromacs.parsers.genion:GenionParser
gromacs.grompp = aiida_gromacs.parsers.grompp:GromppParser
gromacs.make_ndx = aiida_gromacs.parsers.make_ndx:Make_ndxParser
gromacs.mdrun = aiida_gromacs.parsers.mdrun:MdrunParser
gromacs.pdb2gmx = aiida_gromacs.parsers.pdb2gmx:Pdb2gmxParser
gromacs.solvate = aiida_gromacs.parsers.solvate:SolvateParser
gromacs.setup = aiida_gromacs.workflows.simsetup:SetupWorkChain
createarchive = aiida_gromacs.cli.createarchive:cli
genericMD = aiida_gromacs.cli.genericMD:cli
gmx_editconf = aiida_gromacs.cli.editconf:cli
gmx_genion = aiida_gromacs.cli.genion:cli
gmx_grompp = aiida_gromacs.cli.grompp:cli
gmx_make_ndx = aiida_gromacs.cli.make_ndx:cli
gmx_mdrun = aiida_gromacs.cli.mdrun:cli
gmx_pdb2gmx = aiida_gromacs.cli.pdb2gmx:cli
gmx_solvate = aiida_gromacs.cli.solvate:cli