{"id":13833215,"url":"https://github.com/grimme-lab/mstore","last_synced_at":"2026-02-25T14:03:39.990Z","repository":{"id":39866075,"uuid":"311616135","full_name":"grimme-lab/mstore","owner":"grimme-lab","description":"Molecular structure store for 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Molecular structure store for testing\n\n[![Apache-2.0](https://img.shields.io/github/license/grimme-lab/mstore)](LICENSE)\n[![Release](https://img.shields.io/github/v/release/grimme-lab/mstore)](https://github.com/grimme-lab/mstore/releases/latest)\n[![CI](https://github.com/grimme-lab/mstore/workflows/CI/badge.svg)](https://github.com/grimme-lab/mstore/actions)\n\n\n## Installation\n\nTo build this project from the source code in this repository you need to have\na Fortran compiler supporting Fortran 2008 and one of the supported build systems:\n- [meson](https://mesonbuild.com) version 0.53 or newer, with\n  a build-system backend, *i.e.* [ninja](https://ninja-build.org) version 1.7 or newer\n- [cmake](https://cmake.org) version 3.14 or newer, with\n  a build-system backend, *i.e.* [ninja](https://ninja-build.org) version 1.10 or newer\n- [fpm](https://github.com/fortran-lang/fpm) version 0.2.0 or newer\n\nSupported for this project are GCC and Intel compilers.\n\n\n### Building with meson\n\nSetup a build with\n\n```\nmeson setup _build\n```\n\nYou can select the Fortran compiler by the `FC` environment variable.\nTo compile the project run\n\n```\nmeson compile -C _build\n```\n\nTo include ``mstore`` in your project add the following wrap file to your subprojects directory:\n\n```ini\n[wrap-git]\ndirectory = mstore\nurl = https://github.com/grimme-lab/mstore\nrevision = head\n```\n\nYou can retrieve the dependency from the wrap fallback with\n\n```meson\nmstore_dep = dependency('mstore', ['mstore', 'mstore_dep'])\n```\n\nand add it as dependency to your targets.\n\n\n### Building with CMake\n\nSetup a new build with\n\n```\ncmake -B _build -G Ninja\n```\n\nYou can select the Fortran compiler by the `FC` environment variable.\nTo compile the project run\n\n```\ncmake --build _build\n```\n\nTo include ``mstore`` in your CMake project retrieve it using the ``FetchContent`` module:\n\n```cmake\nif(NOT TARGET mstore)\n  set(\"mstore-url\" \"https://github.com/grimme-lab/mstore\")\n  message(STATUS \"Retrieving mctc-lib from ${mstore-url}\")\n  include(FetchContent)\n  FetchContent_Declare(\n    \"mstore\"\n    GIT_REPOSITORY \"${mstore-url}\"\n    GIT_TAG \"HEAD\"\n  )\n  FetchContent_MakeAvailable(\"mstore\")\nendif()\n```\n\nAnd link against the ``\"mstore\"`` interface library.\n\n```cmake\ntarget_link_libraries(\"${PROJECT_NAME}-lib\" PUBLIC \"mstore\")\n```\n\n\n### Building with fpm\n\nInvoke fpm in the project root with\n\n```\nfpm build\n```\n\nYou can access the ``mstore-info`` and ``mstore-fortranize`` programs using the run subcommand\n\n```\nfpm run mstore-info\n```\n\nTo use ``mstore`` for testing include it as development dependency in your package manifest\n\n```toml\n[dev-dependencies]\nmstore.git = \"https://github.com/grimme-lab/mstore\"\n```\n\n\n## Example\n\nTo use this project in your testsuite just invoke the ``get_structure`` routine of the ``mstore`` module:\n\n```f90\nuse mctc_io\nuse mstore\ntype(structure_type) :: mol\n\ncall get_structure(mol, \"MB16-43\", \"01\")\n```\n\nThe ``get_structure`` routine loads a geometry, here *01*, of a  benchmark set, here *MB16-43*, into a ``structure_type``.\nCurrently available benchmark sets are\n\n- *Amino20x4*\n- *But14diol*\n- *Heavy28*\n- *ICE10*\n- *IL16*\n- *MB16-43*\n- *UPU23*\n- *X23*\n\nFurthermore, some test systems beyond published benchmark sets are also collected:\n\n- *f-block*\n\nFor the detailed record names of the benchmarks look up the respective benchmark entry.\n\n\n## License\n\nLicensed under the Apache License, Version 2.0 (the “License”);\nyou may not use this file except in compliance with the License.\nYou may obtain a copy of the License at\nhttp://www.apache.org/licenses/LICENSE-2.0\n\nUnless required by applicable law or agreed to in writing, software\ndistributed under the License is distributed on an *“as is” basis*,\n*without warranties or conditions of any kind*, either express or implied.\nSee the License for the specific language governing permissions and\nlimitations under the License.\n\nUnless you explicitly state otherwise, any contribution intentionally\nsubmitted for inclusion in this project by you, as defined in the\nApache-2.0 license, shall be licensed as above, without any additional\nterms or conditions.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgrimme-lab%2Fmstore","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fgrimme-lab%2Fmstore","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgrimme-lab%2Fmstore/lists"}