{"id":41824,"name":"qha","description":"A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations","url":"https://github.com/mineralscloud/qha","last_synced_at":"2025-09-05T09:09:53.351Z","repository":{"id":54198687,"uuid":"130927371","full_name":"MineralsCloud/qha","owner":"MineralsCloud","description":"A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations","archived":false,"fork":false,"pushed_at":"2025-07-11T05:55:57.000Z","size":3201,"stargazers_count":30,"open_issues_count":7,"forks_count":15,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-07-11T09:16:38.993Z","etag":null,"topics":["ab-initio","phonon","python3","quasi-harmonic-approximation","scientific-computing","thermodynamic-properties"],"latest_commit_sha":null,"homepage":"https://mineralscloud.github.io/qha/","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":"CITATIONS.bib","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null}},"created_at":"2018-04-25T00:07:27.000Z","updated_at":"2025-07-11T05:29:30.000Z","dependencies_parsed_at":"2023-01-20T16:28:36.213Z","dependency_job_id":"662257d8-ff2e-4c3d-b006-dd5df0391abd","html_url":"https://github.com/MineralsCloud/qha","commit_stats":{"total_commits":357,"total_committers":9,"mean_commits":"39.666666666666664","dds":"0.22969187675070024","last_synced_commit":"3e7edde0e237c8a282bcbb2b6c224f88bff3a1e6"},"previous_names":[],"tags_count":23,"template":false,"template_full_name":null,"purl":"pkg:github/MineralsCloud/qha","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/MineralsCloud","download_url":"https://codeload.github.com/MineralsCloud/qha/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha/sbom","scorecard":{"id":94661,"data":{"date":"2025-08-11","repo":{"name":"github.com/MineralsCloud/qha","commit":"b75e571fb6e974ee82115d1815cd5314b73b9446"},"scorecard":{"version":"v5.2.1-40-gf6ed084d","commit":"f6ed084d17c9236477efd66e5b258b9d4cc7b389"},"score":4.4,"checks":[{"name":"Maintained","score":3,"reason":"4 commit(s) and 0 issue activity found in the last 90 days -- score normalized to 3","details":null,"documentation":{"short":"Determines if the project is \"actively maintained\".","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#maintained"}},{"name":"Code-Review","score":0,"reason":"Found 1/21 approved changesets -- score normalized to 0","details":null,"documentation":{"short":"Determines if the project requires human code review before pull requests (aka merge requests) are merged.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#code-review"}},{"name":"Dangerous-Workflow","score":10,"reason":"no dangerous workflow patterns detected","details":null,"documentation":{"short":"Determines if the project's GitHub Action workflows avoid dangerous patterns.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#dangerous-workflow"}},{"name":"Token-Permissions","score":0,"reason":"detected GitHub workflow tokens with excessive permissions","details":["Warn: no topLevel permission defined: .github/workflows/pdm.yml:1","Warn: no topLevel permission defined: .github/workflows/pylint.yml:1","Warn: no topLevel permission defined: .github/workflows/python-package-conda.yml:1","Warn: no topLevel permission defined: .github/workflows/python-package.yml:1","Warn: no topLevel permission defined: .github/workflows/python-publish.yml:1","Info: no jobLevel write permissions found"],"documentation":{"short":"Determines if the project's workflows follow the principle of least privilege.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#token-permissions"}},{"name":"Binary-Artifacts","score":10,"reason":"no binaries found in the repo","details":null,"documentation":{"short":"Determines if the project has generated executable (binary) artifacts in the source repository.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#binary-artifacts"}},{"name":"CII-Best-Practices","score":0,"reason":"no effort to earn an OpenSSF best practices badge detected","details":null,"documentation":{"short":"Determines if the project has an OpenSSF (formerly CII) Best Practices Badge.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#cii-best-practices"}},{"name":"Pinned-Dependencies","score":0,"reason":"dependency not pinned by hash detected -- score normalized to 0","details":["Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/pylint.yml:12: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/pylint.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/pylint.yml:14: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/pylint.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/python-package-conda.yml:12: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-package-conda.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/python-package-conda.yml:14: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-package-conda.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/python-package.yml:23: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-package.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/python-package.yml:25: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-package.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/python-package.yml:37: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-package.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/python-publish.yml:20: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-publish.yml/master?enable=pin","Warn: GitHub-owned GitHubAction not pinned by hash: .github/workflows/python-publish.yml:22: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-publish.yml/master?enable=pin","Warn: third-party GitHubAction not pinned by hash: .github/workflows/python-publish.yml:32: update your workflow using https://app.stepsecurity.io/secureworkflow/MineralsCloud/qha/python-publish.yml/master?enable=pin","Warn: pipCommand not pinned by hash: .github/workflows/pylint.yml:19","Warn: pipCommand not pinned by hash: .github/workflows/pylint.yml:20","Warn: pipCommand not pinned by hash: .github/workflows/python-package.yml:32","Warn: pipCommand not pinned by hash: .github/workflows/python-package.yml:33","Warn: pipCommand not pinned by hash: .github/workflows/python-publish.yml:27","Warn: pipCommand not pinned by hash: .github/workflows/python-publish.yml:28","Info:   0 out of   9 GitHub-owned GitHubAction dependencies pinned","Info:   0 out of   1 third-party GitHubAction dependencies pinned","Info:   0 out of   6 pipCommand dependencies pinned"],"documentation":{"short":"Determines if the project has declared and pinned the dependencies of its build process.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#pinned-dependencies"}},{"name":"Vulnerabilities","score":10,"reason":"0 existing vulnerabilities detected","details":null,"documentation":{"short":"Determines if the project has open, known unfixed vulnerabilities.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#vulnerabilities"}},{"name":"Fuzzing","score":0,"reason":"project is not fuzzed","details":["Warn: no fuzzer integrations found"],"documentation":{"short":"Determines if the project uses fuzzing.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#fuzzing"}},{"name":"License","score":10,"reason":"license file detected","details":["Info: project has a license file: LICENSE.txt:0","Info: FSF or OSI recognized license: GNU General Public License v3.0: LICENSE.txt:0"],"documentation":{"short":"Determines if the project has defined a license.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#license"}},{"name":"Packaging","score":-1,"reason":"packaging workflow not detected","details":["Warn: no GitHub/GitLab publishing workflow detected."],"documentation":{"short":"Determines if the project is published as a package that others can easily download, install, easily update, and uninstall.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#packaging"}},{"name":"Signed-Releases","score":-1,"reason":"no releases found","details":null,"documentation":{"short":"Determines if the project cryptographically signs release artifacts.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#signed-releases"}},{"name":"Branch-Protection","score":-1,"reason":"internal error: error during branchesHandler.setup: internal error: githubv4.Query: Resource not accessible by integration","details":null,"documentation":{"short":"Determines if the default and release branches are protected with GitHub's branch protection settings.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#branch-protection"}},{"name":"Security-Policy","score":4,"reason":"security policy file detected","details":["Info: security policy file detected: github.com/MineralsCloud/.github/SECURITY.md:1","Warn: no linked content found","Info: Found disclosure, vulnerability, and/or timelines in security policy: github.com/MineralsCloud/.github/SECURITY.md:1","Info: Found text in security policy: github.com/MineralsCloud/.github/SECURITY.md:1"],"documentation":{"short":"Determines if the project has published a security policy.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#security-policy"}},{"name":"SAST","score":0,"reason":"SAST tool is not run on all commits -- score normalized to 0","details":["Warn: 0 commits out of 15 are checked with a SAST tool"],"documentation":{"short":"Determines if the project uses static code analysis.","url":"https://github.com/ossf/scorecard/blob/f6ed084d17c9236477efd66e5b258b9d4cc7b389/docs/checks.md#sast"}}]},"last_synced_at":"2025-08-15T08:40:02.603Z","repository_id":54198687,"created_at":"2025-08-15T08:40:02.603Z","updated_at":"2025-08-15T08:40:02.603Z"},"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":273734690,"owners_count":25158304,"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","status":"online","status_checked_at":"2025-09-05T02:00:09.113Z","response_time":402,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"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"}},"owner":{"login":"MineralsCloud","name":"Minerals Cloud","uuid":"38672717","kind":"organization","description":"Investigates minerals in the cloud","email":"mineralscloudcu@gmail.com","website":"https://mineralscloud.github.io/","location":"Columbia University, New York, NY, USA","twitter":"MineralsCloud","company":null,"icon_url":"https://avatars.githubusercontent.com/u/38672717?v=4","repositories_count":39,"last_synced_at":"2023-03-06T05:28:16.567Z","metadata":{"has_sponsors_listing":false},"html_url":"https://github.com/MineralsCloud","funding_links":[],"total_stars":null,"followers":null,"following":null,"created_at":"2022-11-16T05:29:43.233Z","updated_at":"2023-03-06T05:28:16.570Z","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/MineralsCloud","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/MineralsCloud/repositories"},"packages":null,"commits":{"id":646224,"full_name":"MineralsCloud/qha","default_branch":"master","committers":[{"name":"Qi Zhang","email":"singularitti@outlook.com","login":"singularitti","count":295},{"name":"tianqin91","email":"tianqin91@gmail.com","login":"tianqin91","count":51},{"name":"Chazeon","email":"chenxing.luo@gmail.com","login":"chazeon","count":6},{"name":"Qi","email":"qz2280@columbia.edu","login":null,"count":5},{"name":"Restyled.io","email":"commits@restyled.io","login":"restyled-commits","count":4},{"name":"zhenzhang305","email":"zhenzhang305@hotmail.com","login":"zhenzhang305","count":1},{"name":"underhill1886","email":"elviswang95@gmail.com","login":"underhill1886","count":1}],"total_commits":363,"total_committers":7,"total_bot_commits":0,"total_bot_committers":0,"mean_commits":51.857142857142854,"dds":0.18732782369146006,"past_year_committers":[{"name":"Qi (Ryan) Zhang","email":"25192197+singularitti","login":"singularitti","count":2}],"past_year_total_commits":2,"past_year_total_committers":1,"past_year_total_bot_commits":0,"past_year_total_bot_committers":0,"past_year_mean_commits":2.0,"past_year_dds":0.0,"last_synced_at":"2025-05-26T05:06:14.335Z","last_synced_commit":"a4ed8413594989c017735709ed73274679b16851","created_at":"2023-03-09T09:09:32.281Z","updated_at":"2025-05-26T05:06:14.374Z","commits_url":"https://commits.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha/commits","host":{"name":"GitHub","url":"https://github.com","kind":"github","last_synced_at":"2025-09-04T00:00:25.936Z","repositories_count":5480019,"commits_count":853389012,"contributors_count":31098138,"owners_count":906558,"icon_url":"https://github.com/github.png","host_url":"https://commits.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://commits.ecosyste.ms/api/v1/hosts/GitHub/repositories"}},"issues_stats":{"full_name":"MineralsCloud/qha","html_url":"https://github.com/MineralsCloud/qha","last_synced_at":"2025-08-31T12:52:31.901Z","status":null,"issues_count":27,"pull_requests_count":74,"avg_time_to_close_issue":12670547.8,"avg_time_to_close_pull_request":574947.6301369863,"issues_closed_count":20,"pull_requests_closed_count":73,"pull_request_authors_count":6,"issue_authors_count":4,"avg_comments_per_issue":1.962962962962963,"avg_comments_per_pull_request":0.1891891891891892,"merged_pull_requests_count":57,"bot_issues_count":0,"bot_pull_requests_count":7,"past_year_issues_count":0,"past_year_pull_requests_count":1,"past_year_avg_time_to_close_issue":null,"past_year_avg_time_to_close_pull_request":null,"past_year_issues_closed_count":0,"past_year_pull_requests_closed_count":0,"past_year_pull_request_authors_count":1,"past_year_issue_authors_count":0,"past_year_avg_comments_per_issue":null,"past_year_avg_comments_per_pull_request":0.0,"past_year_bot_issues_count":0,"past_year_bot_pull_requests_count":0,"past_year_merged_pull_requests_count":0,"created_at":"2023-05-14T22:33:36.943Z","updated_at":"2025-09-01T02:11:38.423Z","repository_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha","issues_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories/MineralsCloud%2Fqha/issues","issue_labels_count":{"dependencies":7,"enhancement":4,"bug":4,"docs":3,"versioning":2,"io":2,"command-line":2,"compatibility":1,"API":1,"CI":1,"warning":1,"test":1,"numeric errors":1,"Python":1,"examples":1,"docker":1},"pull_request_labels_count":{"bug":2,"io":1,"enhancement":1,"versioning":1,"obsolete":1,"plugin":1,"command-line":1},"issue_author_associations_count":{"MEMBER":17,"CONTRIBUTOR":9,"NONE":1},"pull_request_author_associations_count":{"MEMBER":34,"CONTRIBUTOR":33,"NONE":8},"issue_authors":{"singularitti":17,"chazeon":8,"tianqin91":1,"stanroozen":1},"pull_request_authors":{"singularitti":34,"tianqin91":15,"chazeon":14,"restyled-io[bot]":7,"underhill1886":4,"wantianqi2009":1},"host":{"name":"GitHub","url":"https://github.com","kind":"github","last_synced_at":"2025-09-01T00:00:07.725Z","repositories_count":9941623,"issues_count":29439835,"pull_requests_count":85196649,"authors_count":9319124,"icon_url":"https://github.com/github.png","host_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/repositories","owners_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/owners","authors_url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/authors"},"past_year_issue_labels_count":{},"past_year_pull_request_labels_count":{},"past_year_issue_author_associations_count":{},"past_year_pull_request_author_associations_count":{"NONE":1},"past_year_issue_authors":{},"past_year_pull_request_authors":{"wantianqi2009":1},"maintainers":[{"login":"singularitti","count":51,"url":"https://issues.ecosyste.ms/api/v1/hosts/GitHub/authors/singularitti"}],"active_maintainers":[]},"events":{"total":{"IssuesEvent":1,"WatchEvent":5,"IssueCommentEvent":3,"PushEvent":4,"PullRequestEvent":1,"ForkEvent":3},"last_year":{"IssuesEvent":1,"WatchEvent":5,"IssueCommentEvent":3,"PushEvent":4,"PullRequestEvent":1,"ForkEvent":3}},"keywords":["ab-initio","phonon","python3","quasi-harmonic-approximation","scientific-computing","thermodynamic-properties"],"dependencies":[{"ecosystem":"pypi","filepath":"setup.py","sha":null,"kind":"manifest","created_at":"2022-08-13T09:00:48.644Z","updated_at":"2022-08-13T09:00:48.644Z","repository_link":"https://github.com/MineralsCloud/qha/blob/master/setup.py","dependencies":[{"id":1421554307,"package_name":"lazy_property","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554308,"package_name":"numba","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554309,"package_name":"mpmath","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554310,"package_name":"numpy","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554311,"package_name":"pandas","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554312,"package_name":"scientific-string","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554313,"package_name":"scipy","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554314,"package_name":"text-stream","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554315,"package_name":"pyyaml","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554316,"package_name":"matplotlib","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false},{"id":1421554317,"package_name":"seaborn","ecosystem":"pypi","requirements":"*","direct":true,"kind":"runtime","optional":false}]}],"score":5.556828061699537,"created_at":"2025-09-04T15:51:16.643Z","updated_at":"2025-10-07T08:17:02.047Z","avatar_url":"https://github.com/MineralsCloud.png","language":"Python","category":null,"sub_category":null,"monthly_downloads":0,"funding_links":[],"readme_doi_urls":["https://doi.org/10.1016/j.cpc.2018.11.003"],"works":{},"citation_counts":{},"total_citations":0,"keywords_from_contributors":["materials-science"],"project_url":"https://science.ecosyste.ms/api/v1/projects/41824","html_url":"https://science.ecosyste.ms/projects/41824","bibtex_url":"https://science.ecosyste.ms/projects/41824/export.bibtex","apalike_url":"https://science.ecosyste.ms/projects/41824/export.apalike"}