{"id":18709001,"url":"https://github.com/abelcarreras/dynaphopy","last_synced_at":"2025-04-06T00:07:33.270Z","repository":{"id":46330240,"uuid":"20549170","full_name":"abelcarreras/DynaPhoPy","owner":"abelcarreras","description":"Phonon anharmonicity analysis from molecular dynamics","archived":false,"fork":false,"pushed_at":"2024-07-23T11:48:51.000Z","size":4386,"stargazers_count":113,"open_issues_count":2,"forks_count":51,"subscribers_count":19,"default_branch":"master","last_synced_at":"2024-09-23T21:39:16.958Z","etag":null,"topics":["anharmonicity","lammps","molecular-dynamics","phonon","phonopy","vasp"],"latest_commit_sha":null,"homepage":"http://abelcarreras.github.io/DynaPhoPy/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/abelcarreras.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"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":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2014-06-06T02:43:08.000Z","updated_at":"2024-09-23T01:19:53.000Z","dependencies_parsed_at":"2023-01-30T07:15:13.716Z","dependency_job_id":"afa821f1-3809-4799-8155-72af0c39a35d","html_url":"https://github.com/abelcarreras/DynaPhoPy","commit_stats":{"total_commits":1034,"total_committers":4,"mean_commits":258.5,"dds":"0.0029013539651837617","last_synced_commit":"592efebab22792ca47f680934a8407321083d6f5"},"previous_names":[],"tags_count":30,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FDynaPhoPy","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FDynaPhoPy/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FDynaPhoPy/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FDynaPhoPy/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/abelcarreras","download_url":"https://codeload.github.com/abelcarreras/DynaPhoPy/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247415969,"owners_count":20935388,"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":["anharmonicity","lammps","molecular-dynamics","phonon","phonopy","vasp"],"created_at":"2024-11-07T12:25:56.613Z","updated_at":"2025-04-06T00:07:33.231Z","avatar_url":"https://github.com/abelcarreras.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![PyPI version](https://badge.fury.io/py/dynaphopy.svg)](https://pypi.python.org/pypi/dynaphopy)\n[![Build Status](https://app.travis-ci.com/abelcarreras/DynaPhoPy.svg)](https://app.travis-ci.com/github/abelcarreras/DynaPhoPy)\n[![Coverage Status](https://coveralls.io/repos/github/abelcarreras/DynaPhoPy/badge.svg)](https://coveralls.io/github/abelcarreras/DynaPhoPy)\n[![DOI](https://img.shields.io/badge/DOI-10.1016%2Fj.cpc.2017.08.017-blue)](https://doi.org/10.1016/j.cpc.2017.08.017)\n\nDynaPhoPy\n=========\nSoftware to calculate crystal microscopic anharmonic properties\nfrom molecular dynamics (MD) using the normal-mode-decomposition technique.\nThese properties include the phonon frequency shifts and linewidths,\nas well as the renormalized force constanst and thermal properties\nby using quasiparticle theory. This code includes interfaces for MD\noutputs from VASP and LAMMPS. PHONOPY code is used to obtain harmonic\nphonon modes.\n\nOnline manual: http://abelcarreras.github.io/DynaPhoPy/\n\n\nInstallation instructions\n---------------------------------------------------------\n\n1. Requirements\n  - Python 2.7.x/3.5 or higher\n  - Phonopy 2.0 or higher (https://phonopy.github.io/phonopy)\n  - Matplotlib\n  - Scipy\n  - h5py\n  - pyYAML\n  - (optional) pyFFTW (http://www.fftw.org/)\n  - (optional) cuda_functions (https://github.com/abelcarreras/cuda_functions)\n\n2a. Install from pypi repository\n   ```\n   pip install dynaphopy --user\n   ```\n\n2b. Install from source (requires c compiler)\n   - Install requirements from requirements.txt:\n   ```\n   pip install -r requirements.txt --user\n   ```\n   - Run setup.py to install dynaphopy\n   ```\n   python setup.py install --user\n   ```\n\nExecuting this software\n---------------------------------------------------------\n\n1. Command line method\n  - execute ***dynaphopy -h*** for detailed description of available options\n    ```\n    dynaphopy input_file MD_file [Options]\n    ```\n\n2. Interactive mode\n  - Use -i option from command line method and follow the instructions\n    ```\n    dynaphopy input_file MD_file -i\n    ```\n3. Scripting method (as a module)\n  - Dynaphopy can be imported as a python module\n  - In examples/api_scripts directory an example script is available (script_silicon.py)\n  - The comments in the script makes it (hopefully) self explained.\n\nInput files for several materials can be found in the same example/inputs directory.\nMore information in the online manual at: http://abelcarreras.github.io/DynaPhoPy\n\n\nContact info\n---------------------------------------------------------\nAbel Carreras  \nabelcarreras83@gmail.com\n\nDonostia International Physics Center (DIPC)  \nDonostia-San Sebastian (Spain)","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabelcarreras%2Fdynaphopy","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fabelcarreras%2Fdynaphopy","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabelcarreras%2Fdynaphopy/lists"}