{"id":50876641,"url":"https://github.com/bjmorgan/nbo2f_analysis","last_synced_at":"2026-06-15T10:30:45.174Z","repository":{"id":361875694,"uuid":"1246553329","full_name":"bjmorgan/nbo2f_analysis","owner":"bjmorgan","description":null,"archived":false,"fork":false,"pushed_at":"2026-06-09T20:54:40.000Z","size":184,"stargazers_count":0,"open_issues_count":2,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2026-06-09T22:20:47.924Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","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/bjmorgan.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","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,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2026-05-22T10:00:21.000Z","updated_at":"2026-06-04T16:07:13.000Z","dependencies_parsed_at":null,"dependency_job_id":null,"html_url":"https://github.com/bjmorgan/nbo2f_analysis","commit_stats":null,"previous_names":["bjmorgan/nbo2f_analysis"],"tags_count":1,"template":false,"template_full_name":null,"purl":"pkg:github/bjmorgan/nbo2f_analysis","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bjmorgan%2Fnbo2f_analysis","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bjmorgan%2Fnbo2f_analysis/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bjmorgan%2Fnbo2f_analysis/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bjmorgan%2Fnbo2f_analysis/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/bjmorgan","download_url":"https://codeload.github.com/bjmorgan/nbo2f_analysis/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bjmorgan%2Fnbo2f_analysis/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":34357285,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-26T15:22:16.424Z","status":"online","status_checked_at":"2026-06-15T02:00:07.085Z","response_time":63,"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"}},"keywords":[],"created_at":"2026-06-15T10:30:44.603Z","updated_at":"2026-06-15T10:30:45.169Z","avatar_url":"https://github.com/bjmorgan.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# nbo2f_analysis\n\nNbO2F-specific infrastructure library for the chirality-emergence\npaper. Provides:\n\n- `ce_tools` — atoms builders, F-mask manipulation, orbit-rep loading,\n  ground-state construction.\n- `chain_geometry` — anion-chain decomposition and chain-aware MC moves\n  for the ReO3 topology.\n- `cell_symmetry` — whole-cell `\u003c100\u003e` reflection move (`CellReflect`)\n  for bridging the enantiomeric chiral basins.\n- `rewl` — Replica-Exchange Wang-Landau driver for finite-size scaling\n  studies.\n- Bundled production CE and 12 N=3 orbit representatives under\n  `nbo2f_analysis/data/`.\n\n## Install\n\nFrom inside a clone of this repo:\n\n    pip install -e .\n\nFrom anywhere (e.g. ARCHER2):\n\n    pip install git+https://github.com/bjmorgan/nbo2f_analysis.git\n\nFour dependencies are fetched directly from their git remotes rather\nthan from PyPI: the `icet` fork, `mchammer-pt`, `mchammer-moves`, and\n`chainorder`.\n\n**If you have any of those four installed editably from a local\ncheckout, install this package with `--no-deps`** to avoid pip\nreplacing those editable installs with fresh wheels:\n\n    pip install -e . --no-deps\n\nVerify the editable installs are intact afterwards with\n`pip list | grep -iE \"icet|mchammer|chainorder\"`.\n\n## REWL driver\n\n    rewl run         [--seed N] [--out-dir DIR] [--force] \u003cconfig.yaml\u003e\n    rewl resume      [--extra-cycles N] [--out-dir DIR] \u003cconfig.yaml\u003e\n    rewl postprocess [--out-dir DIR] \u003cconfig.yaml\u003e\n\nThe driver writes the checkpoint (`rewl_state.h5`), three run-summary\nCSVs (`convergence.csv`, `exchange_rates.csv`,\n`per_move_rejection_rates.csv`), and a 4-panel WL-health diagnostic\nfigure (`rewl_diagnostics.png`). Stitching and canonical reweighting\nare separate post-processing steps provided by `mchammer-pt`:\n\n    mchammer-pt-stitch rewl_state.h5 -o stitched_dos.csv\n    mchammer-pt-reweight stitched_dos.csv --T-min 200 --T-max 800 --T-step 2.0 -o canonical_reweighted.csv\n\nSee `nbo2f_analysis/rewl/configs/template.yaml` for the full config\nschema.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbjmorgan%2Fnbo2f_analysis","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbjmorgan%2Fnbo2f_analysis","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbjmorgan%2Fnbo2f_analysis/lists"}