{"id":20250604,"url":"https://github.com/sheepforce/hchem","last_synced_at":"2025-07-12T07:04:56.174Z","repository":{"id":139293442,"uuid":"97376882","full_name":"sheepforce/HChem","owner":"sheepforce","description":"Tools for working on chemical Data","archived":false,"fork":false,"pushed_at":"2018-12-07T10:20:32.000Z","size":2298,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-03-03T16:26:55.381Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Haskell","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/sheepforce.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":"2017-07-16T10:47:03.000Z","updated_at":"2018-12-07T10:20:33.000Z","dependencies_parsed_at":null,"dependency_job_id":"8649718c-315e-4f88-b619-ca65e5d32c0b","html_url":"https://github.com/sheepforce/HChem","commit_stats":null,"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"purl":"pkg:github/sheepforce/HChem","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sheepforce%2FHChem","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sheepforce%2FHChem/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sheepforce%2FHChem/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sheepforce%2FHChem/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/sheepforce","download_url":"https://codeload.github.com/sheepforce/HChem/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/sheepforce%2FHChem/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":264952347,"owners_count":23688059,"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":"2024-11-14T09:59:15.280Z","updated_at":"2025-07-12T07:04:56.159Z","avatar_url":"https://github.com/sheepforce.png","language":"Haskell","funding_links":[],"categories":[],"sub_categories":[],"readme":"# HChem -- Tools for working on chemical data\n\n\n## Installation\nInstall the Glasgow Haskell compiler, BLAS and cabal and/or stack as system dependencies, for example on Debian:\n\n    aptitude install ghc cabal haskell-stack libopenblas-dev\n\nYou can use cabal to install the packages. First install the dependencies\n\n    cabal install hmatrix either-unwrap attoparsec text\n\nand then install the [chemical data for Haskell](https://github.com/sheepforce/Haskell_Data.Chemistry) and the HChem package with cabal\n\n    # install HChem-libs\n    git clone https://github.com/sheepforce/Haskell_Data.Chemistry.git\n    cd Haskell_Data.Chemistry/\n    cabal configure \u0026\u0026 cabal build\n    cabal install\n\n    # install HChem\n    cd $HOME\n    git clone https://github.com/sheepforce/HChem.git\n    cd HChem\n    cabal configure \u0026\u0026 cabal build\n    cabal install\n\nOr (to avoid version conflicts) use stack\n\n    git clone https://github.com/sheepforce/HChem.git\n    cd HChem\n    stack setup\n    stack install\n\n\n## Usage\nHChem is able to\n\n - align structure in a specific orientation\n - align trajectory\n - interpolate structures in cartesian coordinates\n - convert basis set formats (NWChem \u0026 GAMESS-US -\u003e BAGELs JSON)\n - recontract a basis set from a atomic calculation\n\nCalling is easy\n\n    hchem [command] [option]\nIf you enter help or non existing commands it prints info text. You get more specific help if you just enter the command. For example\n - to align a structure in `Molecule.xyz` so that atom 2 has x, y, z = 0, atom 4 has x, y = 0 and atom 5 has z = 0 enter\n\n    hchem align Molecule.xyz 2 4 5\n\n - to find contraction coefficients from am molden file `Molecule.molden`, where the molecular orbitals 0,1,2 are used to find contraction coefficients for the basis functions 4,5 without renormalisation\n\n    hchem bascont [0,1,2] [4,5] False Molecule.molden\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsheepforce%2Fhchem","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsheepforce%2Fhchem","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsheepforce%2Fhchem/lists"}