{"id":21973377,"url":"https://github.com/mineralscloud/pgm","last_synced_at":"2025-04-28T13:43:24.766Z","repository":{"id":160579561,"uuid":"190334339","full_name":"MineralsCloud/pgm","owner":"MineralsCloud","description":"Calculate thermodynamic properties of matter using phonon gas model (PGM)","archived":false,"fork":false,"pushed_at":"2023-09-06T04:03:36.000Z","size":87947,"stargazers_count":15,"open_issues_count":1,"forks_count":3,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-04-25T03:54:55.091Z","etag":null,"topics":["ab-initio","anharmonicity","python","scientific-computing","solid-state-physics"],"latest_commit_sha":null,"homepage":"https://mineralscloud.github.io/pgm/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/MineralsCloud.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE.txt","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2019-06-05T05:56:35.000Z","updated_at":"2025-01-24T22:19:22.000Z","dependencies_parsed_at":"2023-07-11T02:30:17.068Z","dependency_job_id":"c21be63c-e40e-4223-95c6-8da34579d77c","html_url":"https://github.com/MineralsCloud/pgm","commit_stats":{"total_commits":117,"total_committers":6,"mean_commits":19.5,"dds":0.6666666666666667,"last_synced_commit":"2ca21d2ed51931e8cc469c7b778ee76e76d85f63"},"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fpgm","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fpgm/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fpgm/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fpgm/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/MineralsCloud","download_url":"https://codeload.github.com/MineralsCloud/pgm/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":251321448,"owners_count":21570742,"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":["ab-initio","anharmonicity","python","scientific-computing","solid-state-physics"],"created_at":"2024-11-29T15:26:50.410Z","updated_at":"2025-04-28T13:43:24.741Z","avatar_url":"https://github.com/MineralsCloud.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# \u003ci\u003epgm\u003c/i\u003e: A Python package for free energy calculations within the phonon gas model\nCalculate thermodynamic properties of matter using phonon gas model(PGM)\n\n[![GitHub Actions](https://github.com/MineralsCloud/pgm/actions/workflows/documentation.yml/badge.svg)](https://mineralscloud.github.io/pgm/index.html)\n[![pypi](https://img.shields.io/pypi/v/phonon-gas-model.svg)](https://pypi.org/project/phonon-gas-model/)\n[![pypi](https://img.shields.io/pypi/dm/phonon-gas-model.svg)](https://pypi.org/project/phonon-gas-model/)\n\n## Contributors\n\nThis repository is authored and maintained by [Hongjin Wang][1] and [Jingyi Zhuang][2].\n\n[1]: https://github.com/underhill1886\n\n[2]: https://www.jappoker.com/\n\n## How to cite\n\nThe associated paper is published [online here](https://doi.org/10.1016/j.cpc.2023.108845).\n\nPlease cite this article as: \n\nHongjin Wang, Jingyi Zhuang, Zhen Zhang, Qi Zhang, Renata M. Wentzcovitch, pgm: A Python package for free energy calculations within the phonon gas model, Computer Physics Communications (2023), Volume 291, 2023, 108845, [https://doi.org/10.1016/j.cpc.2023.108845](https://doi.org/10.1016/j.cpc.2023.108845).\n\nIf you are unable to access the full text of this article, please contact the authors.\n\n## Installation\n### Install from PyPI\nYou can install the package directly from PyPI:\n```shell\n$ pip install phonon-gas-model\n```\n\n\n### Manual install\nTo install the ``pgm`` package, first clone the code repository using ``git``:\n```shell\n$ git clone https://github.com/MineralsCloud/pgm.git\n```\n\nAfter cloning the code repository, change to the code directory using ``cd``:\n``` shell\n$ cd pgm\n```\n\nAfter changing to the code directory, install the required Python packages using ``pip``:\n```shell\n$ pip install -r requirements.txt\n```\n\nFinally, install the pgm package using ``pip``:\n```shell\n$ pip install .\n```\nSee details in [Installation of pgm](https://mineralscloud.github.io/pgm/basics/installation.html).\n\n\n## How to use\nHere we provide two examples inside the example folder. One is CaSiO₃, and one is B8-FeO.\n\nFor the case of CaSiO₃, simply run the following commands from the root path of the package:\n\n```shell\n$ cd examples/casio3\n```\n\n```shell\n$ pgm run casio3.yaml\n```\n\nand for another case, B8-FeO,\n\nrun the following commands from the root path of the package:\n\n```shell\n$ cd examples/feo\n```\n\n```shell\n$ pgm run feo.yaml\n```\n\nSee details [Command Line Tool of pgm](https://mineralscloud.github.io/pgm/basics/cli.html).\n\n## Use your own example\nFirst, you need to prepare a set of phonon calculations calculated at different temperatures.\n\nConvert them as standard qha input files(for now use input converter in qha pkg), and put the input files like in the case of CaSiO₃ or B8-FeO\n\nCompose your own `settings.yaml` file, enjoy.\n\nDetails will be provide shortly.\n\n## Documentation\n\nSee [GitHub pages of pgm][3].\n\n[3]: https://mineralscloud.github.io/pgm/\n\n \n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmineralscloud%2Fpgm","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmineralscloud%2Fpgm","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmineralscloud%2Fpgm/lists"}