{
    "conceptdoi": "10.5281/zenodo.7789853",
    "date": "2026-08-14T06:28:54.003383+00:00",
    "doi": "10.5281/zenodo.21929575",
    "metadata": {
        "3rd-party plug-in": {
            "pyxtal-step": {
                "description": "A SEAMM plug-in for PyXtal, which builds atomic and molecular crystals.",
                "repository": "pypi"
            }
        },
        "Core package": {
            "molsystem": {
                "dependencies": {
                    "libsqlite": {
                        "comment": "libsqlite version 3.49.1 is badly broken!",
                        "pinning": "!=3.49.1",
                        "repository": "conda-forge"
                    },
                    "pubchempy": {
                        "comment": "Currently ommitted from molsystem requirements...",
                        "repository": "conda-forge"
                    }
                },
                "description": "The molecular/crystal data model for SEAMM",
                "repository": "conda-forge"
            },
            "seamm": {
                "dependencies": {
                    "pmw": {
                        "comment": "conda-forge version is old and does not work",
                        "repository": "pypi"
                    },
                    "psutil": {
                        "comment": "pip cannot install, so insist on conda",
                        "repository": "conda-forge"
                    }
                },
                "description": "The core of the SEAMM environment and graphical interface.",
                "repository": "conda-forge"
            },
            "seamm-MDI": {
                "description": "An MDI engine driver for the SEAMM environment.",
                "repository": "pypi"
            },
            "seamm-ase": {
                "description": "Connector between SEAMM and ASE",
                "repository": "pypi"
            },
            "seamm-bsse": {
                "description": "A library for the common code for n-body BSSE calculations",
                "repository": "pypi"
            },
            "seamm-dashboard": {
                "dependencies": {
                    "connexion": {
                        "comment": "Dashboard fails with version 3, so...",
                        "pinning": "<3.0",
                        "repository": "conda-forge"
                    },
                    "flask-jwt-extended": {
                        "comment": "Later version caused problems logging in",
                        "pinning": "=4.5.3",
                        "repository": "conda-forge"
                    },
                    "pyjwt": {
                        "comment": "Later version caused problems logging in",
                        "pinning": "=2.9.0",
                        "repository": "conda-forge"
                    }
                },
                "description": "The Web Dashboard for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).",
                "repository": "conda-forge"
            },
            "seamm-datastore": {
                "description": "Manages the data in the datastore for the SEAMM Dashboard",
                "repository": "conda-forge"
            },
            "seamm-exec": {
                "description": "Classes to execute background codes for SEAMM",
                "repository": "pypi"
            },
            "seamm-ff-util": {
                "description": "Utility routines for handling forcefields in SEAMM",
                "repository": "conda-forge"
            },
            "seamm-geometric": {
                "description": "Connector between geomeTRIC and SEAMM",
                "repository": "pypi"
            },
            "seamm-installer": {
                "description": "The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).",
                "repository": "conda-forge"
            },
            "seamm-jobserver": {
                "description": "The JobServer for the SEAMM environment.",
                "repository": "pypi"
            },
            "seamm-thermochemistry": {
                "description": "A library for standardizing the quantum chemsitry energy reference.",
                "repository": "pypi"
            },
            "seamm-util": {
                "dependencies": {
                    "kaleido": {
                        "comment": "does not exist on conda forge",
                        "repository": "pypi"
                    }
                },
                "description": "Utility methods for the SEAMM environment",
                "repository": "conda-forge"
            },
            "seamm-widgets": {
                "description": "Specialized tkinter widgets for SEAMM",
                "repository": "conda-forge"
            }
        },
        "MolSSI plug-in": {
            "atomic-charges-step": {
                "description": "A SEAMM plug-in for calculation atomic charges using DDEC6, Bader, etc.",
                "repository": "pypi"
            },
            "control-parameters-step": {
                "description": "A SEAMM plug-in for defining command-line parameters for a flowchart.",
                "repository": "pypi"
            },
            "crystal-builder-step": {
                "description": "A SEAMM plug-in for creating crystals from prototypes, including Strukturbericht designations.",
                "repository": "pypi"
            },
            "custom-step": {
                "description": "A SEAMM plug-in for custom Python scripts in a flowchart.",
                "repository": "pypi"
            },
            "dftbplus-step": {
                "description": "A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.",
                "repository": "pypi"
            },
            "diffusivity-step": {
                "description": "A SEAMM plug-in for calculating diffusivity",
                "repository": "pypi"
            },
            "dimer-builder-step": {
                "description": "A SEAMM plug-in for building dimer structures exploring the angular and radial space.",
                "repository": "pypi"
            },
            "energy-scan-step": {
                "description": "A SEAMM plug-in for calculating energy profiles along coordinates",
                "repository": "pypi"
            },
            "fhi-aims-step": {
                "description": "A SEAMM plug-in for FHI-aims",
                "repository": "pypi"
            },
            "forcefield-step": {
                "description": "A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.",
                "repository": "pypi"
            },
            "from-smiles-step": {
                "description": "A SEAMM plug-in for creating structures from SMILES, InChI, InChIKey, or name.",
                "repository": "pypi"
            },
            "gaussian-step": {
                "description": "A SEAMM plug-in for Gaussian",
                "repository": "pypi"
            },
            "geometry-analysis-step": {
                "description": "A SEAMM plug-in for analysis of the geometry of (small) molecules",
                "repository": "pypi"
            },
            "lammps-step": {
                "description": "A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics (MD) code.",
                "repository": "pypi"
            },
            "loop-step": {
                "description": "A SEAMM plug-in which provides loops in flowcharts.",
                "repository": "pypi"
            },
            "model-chemistry-step": {
                "description": "A SEAMM step for setting the model chemistry for subsequent steps.",
                "repository": "pypi"
            },
            "mopac-step": {
                "description": "A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC",
                "repository": "pypi"
            },
            "orca-step": {
                "description": "A SEAMM plug-in for ORCA (accurate molecular QM, incl. DLPNO-CCSD(T))",
                "repository": "pypi"
            },
            "packmol-step": {
                "description": "A SEAMM plug-in for building periodic boxes of fluid using Packmol",
                "repository": "pypi"
            },
            "psi4-step": {
                "description": "A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4",
                "repository": "pypi"
            },
            "qcarchive-step": {
                "dependencies": {
                    "qcportal": {
                        "comment": "qcportal requires apsw, which must be compiled if using pip.",
                        "repository": "conda-forge"
                    }
                },
                "description": "A SEAMM plug-in for connecting with QCArchive",
                "repository": "pypi"
            },
            "quickmin-step": {
                "description": "A SEAMM plug-in for simple, quick minimization using a forcefield",
                "repository": "pypi"
            },
            "rdkit-step": {
                "description": "A SEAMM plug-in for RDKit descriptors/features",
                "repository": "pypi"
            },
            "reaction-path-step": {
                "description": "A SEAMM plugin for finding transition states and reaction paths",
                "repository": "pypi"
            },
            "read-structure-step": {
                "description": "A SEAMM plug-in to read structures from file formats common in computational chemistry",
                "repository": "pypi"
            },
            "set-cell-step": {
                "description": "A SEAMM plug-in for setting the periodic (unit) cell.",
                "repository": "pypi"
            },
            "strain-step": {
                "description": "A SEAMM plug-in for straining periodic systems",
                "repository": "pypi"
            },
            "structure-step": {
                "description": "A SEAMM plug-in for optimizing structures based on energy",
                "repository": "pypi"
            },
            "subflowchart-step": {
                "description": "A SEAMM plug-in for subflowcharts",
                "repository": "pypi"
            },
            "supercell-step": {
                "description": "A SEAMM plug-in for building supercells of periodic systems.",
                "repository": "pypi"
            },
            "table-step": {
                "description": "A SEAMM plug-in for data tables in a flowchart.",
                "repository": "pypi"
            },
            "thermal-conductivity-step": {
                "description": "A SEAMM plug-in for calculating thermal conductivity",
                "repository": "pypi"
            },
            "thermochemistry-step": {
                "description": "A SEAMM plug-in for calculating thermochemical functions",
                "repository": "pypi"
            },
            "thermomechanical-step": {
                "description": "A SEAMM plug-in for calculating thermomechanical properties",
                "repository": "pypi"
            },
            "torchani-step": {
                "description": "A SEAMM plug-in for the TorchANI ML models",
                "repository": "pypi"
            },
            "vasp-step": {
                "description": "A SEAMM plug-in for VASP, a planewave DFT code",
                "repository": "pypi"
            },
            "xtb-step": {
                "description": "A SEAMM plug-in for the xTB family of extended tight-binding methods",
                "repository": "pypi"
            }
        },
        "conda development packages": [
            "black",
            "codecov",
            "flake8",
            "nodejs",
            "pydata-sphinx-theme",
            "pytest",
            "pytest-cov",
            "pygments",
            "sphinx",
            "sphinx-design",
            "twine",
            "watchdog"
        ],
        "excluded plug-ins": [
            "cassandra-step",
            "chemical-formula",
            "cms-plots",
            "seamm-cookiecutter",
            "seamm-dashboard-client",
            "solvate-step",
            "nwchem-step",
            "properties-step"
        ],
        "pypi development packages": [
            "build",
            "rinohtype",
            "seamm-cookiecutter",
            "sphinx-copybutton",
            "sphinx-rtd-theme",
            "pystemmer"
        ]
    },
    "packages": {
        "atomic-charges-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for calculation atomic charges using DDEC6, Bader, etc.",
            "type": "MolSSI plug-in",
            "version": "2026.8.7"
        },
        "control-parameters-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for defining command-line parameters for a flowchart.",
            "type": "MolSSI plug-in",
            "version": "2026.7.28"
        },
        "crystal-builder-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for creating crystals from prototypes, including Strukturbericht designations.",
            "type": "MolSSI plug-in",
            "version": "2022.7.31"
        },
        "custom-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for custom Python scripts in a flowchart.",
            "type": "MolSSI plug-in",
            "version": "2026.3.15"
        },
        "dftbplus-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "diffusivity-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for calculating diffusivity",
            "type": "MolSSI plug-in",
            "version": "2026.3.26"
        },
        "dimer-builder-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for building dimer structures exploring the angular and radial space.",
            "type": "MolSSI plug-in",
            "version": "2026.7.27"
        },
        "energy-scan-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for calculating energy profiles along coordinates",
            "type": "MolSSI plug-in",
            "version": "2025.8.20"
        },
        "fhi-aims-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for FHI-aims",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "forcefield-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.",
            "type": "MolSSI plug-in",
            "version": "2026.2.26"
        },
        "from-smiles-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for creating structures from SMILES, InChI, InChIKey, or name.",
            "type": "MolSSI plug-in",
            "version": "2025.5.14"
        },
        "gaussian-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for Gaussian",
            "type": "MolSSI plug-in",
            "version": "2026.7.28"
        },
        "geometry-analysis-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for analysis of the geometry of (small) molecules",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "lammps-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics (MD) code.",
            "type": "MolSSI plug-in",
            "version": "2026.6.26"
        },
        "loop-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in which provides loops in flowcharts.",
            "type": "MolSSI plug-in",
            "version": "2025.11.22"
        },
        "model-chemistry-step": {
            "channel": "pypi",
            "description": "A SEAMM step for setting the model chemistry for subsequent steps.",
            "type": "MolSSI plug-in",
            "version": "2026.7.31"
        },
        "molsystem": {
            "channel": "conda-forge",
            "description": "The molecular/crystal data model for SEAMM",
            "type": "Core package",
            "version": "2026.6.29"
        },
        "mopac-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC",
            "type": "MolSSI plug-in",
            "version": "2026.7.27"
        },
        "orca-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for ORCA (accurate molecular QM, incl. DLPNO-CCSD(T))",
            "type": "MolSSI plug-in",
            "version": "2026.8.11"
        },
        "packmol-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for building periodic boxes of fluid using Packmol",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "psi4-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4",
            "type": "MolSSI plug-in",
            "version": "2026.8.7"
        },
        "pyxtal-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for PyXtal, which builds atomic and molecular crystals.",
            "type": "3rd-party plug-in",
            "version": "2021.7.29"
        },
        "qcarchive-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for connecting with QCArchive",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "quickmin-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for simple, quick minimization using a forcefield",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "rdkit-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for RDKit descriptors/features",
            "type": "MolSSI plug-in",
            "version": "2023.2.22"
        },
        "reaction-path-step": {
            "channel": "pypi",
            "description": "A SEAMM plugin for finding transition states and reaction paths",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "read-structure-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in to read structures from file formats common in computational chemistry",
            "type": "MolSSI plug-in",
            "version": "2026.7.13"
        },
        "seamm": {
            "channel": "conda-forge",
            "description": "The core of the SEAMM environment and graphical interface.",
            "type": "Core package",
            "version": "2026.8.11"
        },
        "seamm-ase": {
            "channel": "pypi",
            "description": "Connector between SEAMM and ASE",
            "type": "Core package",
            "version": "2025.2.7"
        },
        "seamm-bsse": {
            "channel": "pypi",
            "description": "A library for the common code for n-body BSSE calculations",
            "type": "Core package",
            "version": "2026.8.7.1"
        },
        "seamm-dashboard": {
            "channel": "conda-forge",
            "description": "The Web Dashboard for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).",
            "type": "Core package",
            "version": "2024.6.2"
        },
        "seamm-datastore": {
            "channel": "conda-forge",
            "description": "Manages the data in the datastore for the SEAMM Dashboard",
            "type": "Core package",
            "version": "2026.8.2"
        },
        "seamm-exec": {
            "channel": "pypi",
            "description": "Classes to execute background codes for SEAMM",
            "type": "Core package",
            "version": "2026.8.8"
        },
        "seamm-ff-util": {
            "channel": "conda-forge",
            "description": "Utility routines for handling forcefields in SEAMM",
            "type": "Core package",
            "version": "2025.8.1"
        },
        "seamm-geometric": {
            "channel": "pypi",
            "description": "Connector between geomeTRIC and SEAMM",
            "type": "Core package",
            "version": "2025.5.7"
        },
        "seamm-installer": {
            "channel": "conda-forge",
            "description": "The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).",
            "type": "Core package",
            "version": "2026.8.10.1"
        },
        "seamm-jobserver": {
            "channel": "pypi",
            "description": "The JobServer for the SEAMM environment.",
            "type": "Core package",
            "version": "2026.8.13"
        },
        "seamm-thermochemistry": {
            "channel": "pypi",
            "description": "A library for standardizing the quantum chemsitry energy reference.",
            "type": "Core package",
            "version": "2026.7.30.1"
        },
        "seamm-util": {
            "channel": "conda-forge",
            "description": "Utility methods for the SEAMM environment",
            "type": "Core package",
            "version": "2026.7.26"
        },
        "seamm-widgets": {
            "channel": "conda-forge",
            "description": "Specialized tkinter widgets for SEAMM",
            "type": "Core package",
            "version": "2026.6.28"
        },
        "set-cell-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for setting the periodic (unit) cell.",
            "type": "MolSSI plug-in",
            "version": "2021.10.14"
        },
        "strain-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for straining periodic systems",
            "type": "MolSSI plug-in",
            "version": "2022.11.7"
        },
        "structure-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for optimizing structures based on energy",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "subflowchart-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for subflowcharts",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "supercell-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for building supercells of periodic systems.",
            "type": "MolSSI plug-in",
            "version": "2025.6.25.1"
        },
        "table-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for data tables in a flowchart.",
            "type": "MolSSI plug-in",
            "version": "2025.6.1"
        },
        "thermal-conductivity-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for calculating thermal conductivity",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "thermochemistry-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for calculating thermochemical functions",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "thermomechanical-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for calculating thermomechanical properties",
            "type": "MolSSI plug-in",
            "version": "2026.3.1"
        },
        "torchani-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for the TorchANI ML models",
            "type": "MolSSI plug-in",
            "version": "2025.3.10"
        },
        "vasp-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for VASP, a planewave DFT code",
            "type": "MolSSI plug-in",
            "version": "2026.7.28"
        },
        "xtb-step": {
            "channel": "pypi",
            "description": "A SEAMM plug-in for the xTB family of extended tight-binding methods",
            "type": "MolSSI plug-in",
            "version": "2026.6.26.1"
        }
    }
}