{"id":16707450,"url":"https://github.com/cometscome/pimd_with_qe_aenet_docker","last_synced_at":"2026-01-03T04:03:22.756Z","repository":{"id":115248320,"uuid":"418340281","full_name":"cometscome/PIMD_with_QE_aenet_Docker","owner":"cometscome","description":null,"archived":false,"fork":false,"pushed_at":"2024-08-22T08:57:39.000Z","size":11,"stargazers_count":2,"open_issues_count":1,"forks_count":0,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-01-21T10:08:30.677Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Dockerfile","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/cometscome.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"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":"2021-10-18T04:12:22.000Z","updated_at":"2024-08-22T08:57:42.000Z","dependencies_parsed_at":null,"dependency_job_id":"63d68b5d-d10a-4f10-bc94-b0c77495ce5b","html_url":"https://github.com/cometscome/PIMD_with_QE_aenet_Docker","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cometscome%2FPIMD_with_QE_aenet_Docker","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cometscome%2FPIMD_with_QE_aenet_Docker/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cometscome%2FPIMD_with_QE_aenet_Docker/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cometscome%2FPIMD_with_QE_aenet_Docker/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/cometscome","download_url":"https://codeload.github.com/cometscome/PIMD_with_QE_aenet_Docker/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":243614118,"owners_count":20319636,"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":[],"created_at":"2024-10-12T19:39:34.867Z","updated_at":"2026-01-03T04:03:22.707Z","avatar_url":"https://github.com/cometscome.png","language":"Dockerfile","funding_links":[],"categories":[],"sub_categories":[],"readme":"# What is this?\nThis is Dockerfile for installing PIMD with Quantum Espresso and aenet with Intel OneAPI.\n\nPIMD is an open-source software for parallel molecular simulations: \nhttps://ccse.jaea.go.jp/software/PIMD/index.en.html\n\nQuantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale: \nhttps://www.quantum-espresso.org\n\nThe Atomic Energy Network (ænet) is a software package for the construction and usage of atomic interaction potentials based on artificial neural networks (ANNs): \nhttp://ann.atomistic.net\n\nTo build, just do\n\n```bash\ndocker build --shm-size=2gb -t pimd_oneapi .   \n```\n\nAfter building it, just do\n\n```bash\ndocker run --shm-size=2gb --name pimd -it pimd_oneapi /bin/bash\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcometscome%2Fpimd_with_qe_aenet_docker","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcometscome%2Fpimd_with_qe_aenet_docker","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcometscome%2Fpimd_with_qe_aenet_docker/lists"}