{"id":19454436,"url":"https://github.com/molssi-seamm/packmol_step","last_synced_at":"2026-03-01T21:14:04.028Z","repository":{"id":35022596,"uuid":"118346646","full_name":"molssi-seamm/packmol_step","owner":"molssi-seamm","description":"A SEAMM plug-in for building periodic boxes of fluid using Packmol","archived":false,"fork":false,"pushed_at":"2025-03-09T20:11:12.000Z","size":8778,"stargazers_count":1,"open_issues_count":0,"forks_count":1,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-03-09T20:27:23.335Z","etag":null,"topics":["computational-chemistry","computational-materials-science","molssi","molssi-seamm","packmol"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/molssi-seamm.png","metadata":{"files":{"readme":"README.rst","changelog":"HISTORY.rst","contributing":"CONTRIBUTING.rst","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":"AUTHORS.rst","dei":null,"publiccode":null,"codemeta":null}},"created_at":"2018-01-21T15:23:08.000Z","updated_at":"2025-03-09T19:54:53.000Z","dependencies_parsed_at":"2024-01-16T13:28:55.186Z","dependency_job_id":"cce6da60-80b0-4dda-bfee-70a5f2f1e739","html_url":"https://github.com/molssi-seamm/packmol_step","commit_stats":null,"previous_names":[],"tags_count":36,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/molssi-seamm%2Fpackmol_step","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/molssi-seamm%2Fpackmol_step/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/molssi-seamm%2Fpackmol_step/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/molssi-seamm%2Fpackmol_step/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/molssi-seamm","download_url":"https://codeload.github.com/molssi-seamm/packmol_step/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":244993485,"owners_count":20543992,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["computational-chemistry","computational-materials-science","molssi","molssi-seamm","packmol"],"created_at":"2024-11-10T17:09:42.922Z","updated_at":"2026-01-07T20:12:49.095Z","avatar_url":"https://github.com/molssi-seamm.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"=====================\nSEAMM Packmol Plug-in\n=====================\n\n.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/packmol_step\n   :target: https://github.com/molssi-seamm/packmol_step/pulls\n   :alt: GitHub pull requests\n\n.. image:: https://github.com/molssi-seamm/packmol_step/workflows/CI/badge.svg\n   :target: https://github.com/molssi-seamm/packmol_step/actions\n   :alt: Build Status\n\n.. image:: https://codecov.io/gh/molssi-seamm/packmol_step/branch/master/graph/badge.svg\n   :target: https://codecov.io/gh/molssi-seamm/packmol_step\n   :alt: Code Coverage\n\n.. image:: https://github.com/molssi-seamm/packmol_step/workflows/CodeQL/badge.svg\n   :target: https://github.com/molssi-seamm/packmol_step/security/code-scanning\n   :alt: Code Quality\n\n.. image:: https://github.com/molssi-seamm/packmol_step/workflows/Release/badge.svg\n   :target: https://molssi-seamm.github.io/packmol_step/index.html\n   :alt: Documentation Status\n\n.. image:: https://img.shields.io/pypi/v/packmol_step.svg\n   :target: https://pypi.python.org/pypi/packmol_step\n   :alt: PyPi VERSION\n\nA SEAMM plug-in for building periodic boxes of fluid using Packmol_\n\nThis plug-in takes the molecule in the current system and creates a\nperiodic box containing many copies of the molecule in order to\nsimulate a fluid.\n\n* Free software: BSD license\n* Documentation: https://molssi-seamm.github.io/packmol_step/index.html\n* Code: https://github.com/molssi-seamm/packmol_step\n\n.. _Packmol: http://m3g.iqm.unicamp.br/packmol/home.shtml\n\nFeatures\n--------\n\n* Multiple ways to specify final cell:\n\n  - Size of the cubic cell *and* density *or* number of molecules *or*\n    number of atoms.\n  - Volume *and* density *or* number of molecules *or* number of atoms.\n  - density *and* size of the cubic cell *or* volume *or* number of\n    molecules *or* of atoms.\n\nAcknowledgements\n----------------\n\nThis package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.\n\n.. _Cookiecutter: https://github.com/audreyr/cookiecutter\n.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin\n\nDeveloped by the Molecular Sciences Software Institute (MolSSI_),\nwhich receives funding from the `National Science Foundation`_ under\nawards OAC-1547580 and CHE-2136142\n\n.. _MolSSI: https://www.molssi.org\n.. _`National Science Foundation`: https://www.nsf.gov\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmolssi-seamm%2Fpackmol_step","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmolssi-seamm%2Fpackmol_step","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmolssi-seamm%2Fpackmol_step/lists"}