{"id":32175819,"url":"https://github.com/qcxms/qcxms","last_synced_at":"2026-02-19T08:34:28.093Z","repository":{"id":37860116,"uuid":"369258658","full_name":"qcxms/QCxMS","owner":"qcxms","description":"Quantum mechanic mass spectrometry calculation program","archived":false,"fork":false,"pushed_at":"2025-08-01T08:35:29.000Z","size":608,"stargazers_count":47,"open_issues_count":13,"forks_count":25,"subscribers_count":5,"default_branch":"main","last_synced_at":"2025-10-21T19:48:59.151Z","etag":null,"topics":["computational-chemistry","computational-mass-spectrometry","mass-spectrometry","molecular-dynamics"],"latest_commit_sha":null,"homepage":"https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/qcxms.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"COPYING","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}},"created_at":"2021-05-20T15:40:57.000Z","updated_at":"2025-08-01T07:59:38.000Z","dependencies_parsed_at":"2025-08-01T09:21:40.014Z","dependency_job_id":"395768c2-ca10-4873-b104-ef5636d090b5","html_url":"https://github.com/qcxms/QCxMS","commit_stats":{"total_commits":35,"total_committers":3,"mean_commits":"11.666666666666666","dds":"0.37142857142857144","last_synced_commit":"2a116089bad8cf98450142255a856eaacb1bf442"},"previous_names":[],"tags_count":9,"template":false,"template_full_name":null,"purl":"pkg:github/qcxms/QCxMS","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qcxms%2FQCxMS","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qcxms%2FQCxMS/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qcxms%2FQCxMS/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qcxms%2FQCxMS/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/qcxms","download_url":"https://codeload.github.com/qcxms/QCxMS/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/qcxms%2FQCxMS/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":280325297,"owners_count":26311419,"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":"2025-10-21T02:00:06.614Z","response_time":58,"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":["computational-chemistry","computational-mass-spectrometry","mass-spectrometry","molecular-dynamics"],"created_at":"2025-10-21T19:49:13.463Z","updated_at":"2025-10-21T19:49:15.581Z","avatar_url":"https://github.com/qcxms.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"# QCxMS\n[![License](https://img.shields.io/github/license/qcxms/qcxms)](https://github.com/grimme-lab/xtb/blob/main/COPYING)\n[![Latest Version](https://img.shields.io/github/v/release/qcxms/qcxms)](https://github.com/qcxms/QCxMS/releases/latest)\n[![DOI](https://img.shields.io/badge/DOI-10.1002%2Fanie.201300158%20-blue)](https://doi.org/10.1002/anie.201300158) [![DOI](https://img.shields.io/badge/DOI-10.1021%2Facsomega.9b02011%20-blue)](https://doi.org/10.1021/acsomega.9b02011)\n\nThis is the download repository for the QCxMS program. \n\n**Installation**\n\n### Binary \n\nStatically linked binaries (Intel Compiler 21.3.0) can be found at the [latest release page](https://github.com/qcxms/QCxMS/releases/latest).\n\nUntar the zipped archive:\n\n```bash\ntar -xvzf QCxMS.vX.X.tar.xz\n```\n\nThe following files are being extracted: `qcxms` `pqcxms` `q-batch` `getres` `.XTBPARAM` `EXAMPLE`\n\nPlace the executables into your ``$HOME/bin/`` directory or path. Place the `.XTBPARAM` folder and `.mass_raw.arg` file into your `$HOME` directory (these files can appear to be hidden). \n\n### Conda\n\n[![Conda Version](https://img.shields.io/conda/vn/conda-forge/qcxms.svg)](https://anaconda.org/conda-forge/qcxms)\n\nInstalling `qcxms` from the `conda-forge` channel can be achieved by adding `conda-forge` to your channels with:\n\n```\nconda config --add channels conda-forge\n```\n\nOnce the `conda-forge` channel has been enabled, `qcxms` can be installed with:\n\n```\nconda install qcxms\n```\n\nIt is possible to list all of the versions of `qcxms` available on your platform with:\n\n```\nconda search qcxms --channel conda-forge\n```\n\n\n### Meson\n\nUsing [meson](https://mesonbuild.com/) as build system requires you to install a fairly new version like 0.57.2 or newer.\nTo use the default backend of meson you have to install [ninja](https://ninja-build.org/) version 1.10 or newer.\n\n```bash\nexport FC=ifort CC=icc\nmeson setup build -Dfortran_link_args=-static\nninja -C build \n```\n\nThis will build a static linked binary in the ``build`` folder. Copy the binary from ``build/qcxms`` file into a directory in your path, e.g. ``~/bin/``.\n\n\n**Documentation**\n\nA more detailed documentation on topics like input settings can be fond at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html). \nExamples to test QCxMS can be found in the `EXAMPLES` folder. Here, input and coordinate files are provided for either EI or CID run modes. \n\n\n**From QCEIMS to QCxMS:**\n- All names have been changed from `qceims.xxx` to `qcxms.xxx`.\n- The `q-batch`, `pqcxms` and `plotms` script have been updated.\n- Collision induced dissociation (CID) calculations are now available. Set *cid* in the `qcxms.in` file (see\n  documentation) \n\n**The tblite library for xTB calculations**\n- The [tblite](https://github.com/awvwgk/tblite) library has been included into the program code. This keeps xtb up-to-date and decreases the computational time for calculations done with GFN1- and GFN2-xTB when compared to earlier versions. \n\n\n**Plotting Spectra**\n\nTo evaluate the results and create a spectrum, download and use the [PlotMS](https://github.com/qcxms/PlotMS) program. \nThe [documentation](https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms_plot.html) explains the basic\nfunctionalities of the program. \n\nThe program provides *mass.agr*, *JCAMP-DX* and *.csv* are files that can be analyzed. \nFor visualization of the calculated spectra, we recommend the usage of the **xmgrace** program. \n\n### Updates\n\nVersions PlotMS v.6.0 and higher now provide **exact masses**.\nExperimental files in `.csv` format can now be read and plotted against the computed spectra.\nThe `.mass_raw.agr` file was moved to the [PlotMS](https://github.com/qcxms/PlotMS) repository. \n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fqcxms%2Fqcxms","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fqcxms%2Fqcxms","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fqcxms%2Fqcxms/lists"}