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1.10 Adsorber-1.10-py3-none-any.whl

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Project: Adsorber
Version: 1.10
Filename: Adsorber-1.10-py3-none-any.whl
Download: [link]
Size: 67768
MD5: 94458a83a18645b97dba7a6465bda6e6
SHA256: 9fd1906ae33ee237e19692d47a85c01671435c36fa73cb94b979d826ec32a819
Uploaded: 2021-12-30 03:31:43 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: Adsorber
Version: 1.10
Summary: This program is designed to adsorb molecules to the surface of a cluster in all various ways..
Author: Dr. Geoffrey R. Weal and Dr. Anna L. Garden
Author-Email: anna.garden[at]otago.ac.nz
Home-Page: https://blogs.otago.ac.nz/annagarden/
Download-Url: https://github.com/GardenGroupUO/Adsorber/archive/v1.10.tar.gz
License: GNU AFFERO GENERAL PUBLIC LICENSE
Keywords: Adsorber,ase,university-of-otago,atomic-simulation-environment,otago-university
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: Unix
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: GNU Affero General Public License v3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: matplotlib
Requires-Dist: ase (>=3.19.0)
Requires-Dist: openpyxl
Requires-Dist: packaging
Requires-Dist: networkx
Requires-Dist: tqdm
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 4387 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.37.1)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
Adsorber/__init__.py sha256=9q4P6mOdpoiT_A8Rp5zOg54j61yiJ9jXAsSAhkamzlg 5440
Adsorber/Adsorber/Adsorber_Program.py sha256=W8fbFF0P1gdBaqsXLUuHtmb_nJu9qJXrvLDLI3B4wo4 12901
Adsorber/Adsorber/Part_A_Create_non_adsorbed_VASP_files.py sha256=IkvfTrPENmxeIHTGcMezyiI6n79x6OtdRaXi-NkKEF8 1508
Adsorber/Adsorber/Part_B_adsorb_single_species_to_cluster.py sha256=i1GxAQEJ9rUQ5t2CvzQ8-2IWdOUn9JFHZFa37uahZx4 9729
Adsorber/Adsorber/Part_B_automated_rotation_methods.py sha256=09ux0MWJS5vxO2Lg-3L3qbdcxYQpHOh9MVUvSLVV1Cs 7775
Adsorber/Adsorber/Part_B_get_places_to_bind_to.py sha256=eoaQF3BdB8F5pRe-74tR_h1PkOKEl-AUvfe3P7iHL20 11365
Adsorber/Adsorber/Part_B_neighbour_list.py sha256=TFEzaWEeLwXipSVCiikkzvjxz0_wd2l-WiyKY0lo3BY 1109
Adsorber/Adsorber/Part_B_storage_file.py sha256=snQIVC7rmnBGw8jW-zIsdZDNEfGSaY7ok-I6S6f7GOE 3119
Adsorber/Adsorber/Part_C_Create_adsorbed_VASP_Files.py sha256=3PVK3eNuYLgSCv0YGjIRdh-OMeE5i_vftfVTqTe5Vyk 9213
Adsorber/Adsorber/coulomb_potential.py sha256=3vqE2NhV8qZnLzOWB9SFOeNED9njlnLfT3wQQ8k3Tg4 2856
Adsorber/Adsorber/import_settings_into_adsorber.py sha256=z2_9xespwnVI3ppgJ8pz-eziVx4RDAGahJQHePYk0M0 7611
Adsorber/Adsorber/other_methods.py sha256=KgSjnn_KV2oxEfyWs1vtdEV-9vmsqWJ5gQx8RdcthOU 1328
Adsorber/Adsorber/repulsive_LJ_Calculator.py sha256=Hnjnmi_8geDO93wyF97i588qaGwhMBr_r3CaMGoKFUA 9317
Adsorber/Subsidiary_Programs/Copy_Files_from_Folder_B_to_Folder_C.py sha256=X2RBukB_XKIVz8A5BllBtZxM0BqxPsbCqmARr99_OtY 5636
Adsorber/Subsidiary_Programs/Part_D_Methods.py sha256=UDBMFFbc7etRGYz4aCS-0_346GXmOdkcQHYWKJ61rH4 19629
Adsorber/Subsidiary_Programs/Run_Adsorber_Part_D_gather_information.py sha256=dOa0dd1ZKTZtj37A-2rqVycxUfVUrMVcRmOKoe4Ut78 22557
Adsorber/Subsidiary_Programs/Run_Adsorber_Tidy_Finished_Jobs.py sha256=I0KW2bWaDlD-Ac6JETlkg8zUO5r5fyr6Y-0gwUYWY_8 1929
Adsorber/Subsidiary_Programs/Run_Adsorber_compare_systems_with_same_binding.py sha256=Tsu0pW71QWsDYCphdUfGWXbouSPVW7yDtIN3XAxFs_0 8466
Adsorber/Subsidiary_Programs/Run_Adsorber_determine_unconverged_VASP_jobs.py sha256=JI5lz99Gfe5v8n6oGE8jmHM_DQMNq0zortTJ_1Hf1v0 3161
Adsorber/Subsidiary_Programs/Run_Adsorber_gather_traj_files.py sha256=C-jan0yQu_kijZHK-AJ6Dj1T7LBs8ezrLyjksNxqcMQ 3441
Adsorber/Subsidiary_Programs/Run_Adsorber_make_vacuum.py sha256=0f2sYfQkf_dK409iwny_xr8tj5FXRis6KHNUjhz7h_E 1149
Adsorber/Subsidiary_Programs/Run_Adsorber_only_show_submitSL_slurm.py sha256=6Zh7FuXi4Y16SQ97se3uJc9_YYghQEl38wCfDJtlsL0 1916
Adsorber/Subsidiary_Programs/Run_Adsorber_prepare_unconverged_VASP_jobs.py sha256=mdZ6VZwndyzIKztYf_sAgFY9Vs_gfpgEaGCFZzWtprY 6552
Adsorber/Subsidiary_Programs/Run_Adsorber_submitSL_slurm.py sha256=2hRM254WE5DWFy_kaaxFO1rFMeTYgQdqSBM_meL0DIM 10988
Adsorber/Subsidiary_Programs/adsorbate_atom.py sha256=-RGRzKY_U3Oy8jGp4mOmDw8QsD7_aqzZzm_PewA9qF4 699
Adsorber/Subsidiary_Programs/prepare_jobs_scripts/prepare_unconverged_VASP_jobs_from_folders.py sha256=EBUCZ1aiN_y9uNuJ9-CZ9VQh55Sn-wetGd_J1ZZAsWg 736
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Adsorber/Subsidiary_Programs/prepare_jobs_scripts/prepare_unconverged_VASP_jobs_methods.py sha256=l8IFJ7nZLkkc2mkayn3uUDfbUYrwXEOpUxYOtlege3I 3944
Adsorber-1.10.dist-info/LICENSE sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8 34523
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Adsorber-1.10.dist-info/top_level.txt sha256=1C9NGZnaQ8AMhAU-yxphfigqEzEseV8HR_UMVVBzodM 106
Adsorber-1.10.dist-info/RECORD — —

top_level.txt

Adsorber
Adsorber/Adsorber
Adsorber/Subsidiary_Programs
Adsorber/Subsidiary_Programs/prepare_jobs_scripts