Metadata-Version: 2.4 Name: aiida-dftbplus Version: 0.1.0 Summary: AiiDA plugin for DFTB+ calculations Project-URL: Source, https://github.com/Quantum-ARISE-Acad/aiida-dftbplus Project-URL: Documentation, https://aiida-dftbplus.readthedocs.io Project-URL: Bug Tracker, https://github.com/Quantum-ARISE-Acad/aiida-dftbplus/issues Author-email: Quantum ARISE License: MIT License Copyright (c) 2026 Quantum ARISE. Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. License-File: LICENSE Keywords: aiida,plugin Classifier: Development Status :: 3 - Alpha Classifier: Framework :: AiiDA Classifier: Intended Audience :: Science/Research Classifier: License :: OSI Approved :: MIT License Classifier: Natural Language :: English Classifier: Programming Language :: Python Requires-Python: >=3.9 Requires-Dist: aiida-core<3,>=2.5 Requires-Dist: voluptuous Provides-Extra: pre-commit Requires-Dist: pre-commit~=3.5; extra == 'pre-commit' Provides-Extra: tests Requires-Dist: coverage>=7; extra == 'tests' Requires-Dist: ipdb; extra == 'tests' Requires-Dist: pgtest>=1.3.1,~=1.3; extra == 'tests' Requires-Dist: pytest-cov>=4.1; extra == 'tests' Requires-Dist: pytest>=7; extra == 'tests' Description-Content-Type: text/markdown [![CI/CD Status][ci-badge]][ci-link] [![Coverage Status][cov-badge]][cov-link] [![Docs status][docs-badge]][docs-link] [![PyPI version][pypi-badge]][pypi-link] # aiida-dftbplus Run [DFTB+](https://dftbplus.org/) from [AiiDA](https://www.aiida.net/): the plugin writes `dftb_in.hsd`, submits the job, brings every output file back and stores the input parameters as queryable database attributes. One calculation in, one calculation out — no workflows, no error recovery. ## Install ```shell pip install aiida-dftbplus verdi quicksetup # if you do not have a profile yet ``` DFTB+ itself comes separately (e.g. `conda install -c conda-forge dftbplus`). Register it once: ```shell verdi code create core.code.installed \ --label dftb+ --computer localhost \ --default-calc-job-plugin dftbplus \ --filepath-executable $(which dftb+) ``` ## Run something ```shell verdi daemon start cd examples ./example_01.py --code dftb+@localhost --skf-dir /path/to/skf/ ``` ## Describe the input Write the HSD as a nested dictionary — every setting stays queryable: ```python from aiida import engine, orm from aiida.plugins import CalculationFactory, DataFactory DftbParameters = DataFactory("dftbplus") parameters = DftbParameters({ "Geometry": {"GenFormat": {"_raw": open("geometry.gen").read()}}, "Hamiltonian": {"DFTB": { "SCC": True, "MaxSCCIterations": 100, "SCCTolerance": 1e-5, "_raw_1": 'SlaterKosterFiles = Type2FileNames {\n' ' Prefix = "/opt/skf/mio-1-1/"\n' ' Separator = "-"\n Suffix = ".skf"\n}', }}, "Analysis": {"CalculateForces": True}, }) engine.submit(CalculationFactory("dftbplus"), code=code, parameters=parameters) ``` Anything the dictionary form does not cover goes through verbatim under a `_raw*` key, so nothing in DFTB+ is out of reach. Dictionaries are validated before submission — `print(DftbParameters.schema.schema)` lists the blocks. Already have a file? Hand it over instead: ```python inputs["dftb_input"] = DataFactory("core.singlefile")(file="dftb_in.hsd") ``` Exactly one of `parameters` or `dftb_input` is required. ## Slater-Koster files Two options, and the choice matters for speed: * `use_remote_skf_path=True` — the files already sit on the machine, keep the absolute path in the HSD and upload nothing. Best for a full parameter set. * `skf_files` (a `FolderData`) — ship the files with the job, but **only the pairs the run reads**. A full set is copied into every working directory and turns a one-second job into a several-minute one; a two-element material needs four files: ```python skf_files = orm.FolderData() for name in (f"{a}-{b}.skf" for a in ["O", "S"] for b in ["O", "S"]): skf_files.put_object_from_file(str(skf_dir / name), name) ``` ## Get the results ```shell verdi process list -a verdi calcjob res # parsed scalars: energies, Fermi level, forces verdi calcjob outputls # every retrieved file verdi process report # why it failed, if it did ``` `output_parameters` carries `total_energy_H`, `total_energy_eV`, `fermi_energy_eV`, `scc_converged`, `n_scc_iterations`, `forces_eV_Ang` and `max_force_eV_Ang`. Failures come back as exit codes: **300** output missing, **310** DFTB+ error, **320** SCC not converged, **330** geometry not converged. Inspect the stored input nodes with the bundled `verdi` commands: ```shell verdi data dftbplus list verdi data dftbplus hsd # render the node as the dftb_in.hsd it produces ``` ## Documentation Full documentation — getting started, tutorials, how-to guides, architecture and API reference — at [quantum-arise-acad.github.io/aiida-dftbplus](https://quantum-arise-acad.github.io/aiida-dftbplus/). Start here: * [Prerequisites](https://quantum-arise-acad.github.io/aiida-dftbplus/getting-started/prerequisites.html) — the four things you need before anything runs * [Slater–Koster parameter sets](https://quantum-arise-acad.github.io/aiida-dftbplus/getting-started/skf-parameter-sets.html) — which files, where to get them, how to point the plugin at them * [Your first calculation](https://quantum-arise-acad.github.io/aiida-dftbplus/getting-started/first-calculation.html) * [Architecture](https://quantum-arise-acad.github.io/aiida-dftbplus/architecture/index.html) — for maintainers Build it locally with `pip install -e . --group docs && make -C docs`. ## License MIT — see [LICENSE](LICENSE). ## Contact sitouamu510@gmail.com [ci-badge]: https://github.com/Quantum-ARISE-Acad/aiida-dftbplus/actions/workflows/release.yml/badge.svg?branch=main [ci-link]: https://github.com/Quantum-ARISE-Acad/aiida-dftbplus/actions [cov-badge]: https://coveralls.io/repos/github/Quantum-ARISE-Acad/aiida-dftbplus/badge.svg?branch=main [cov-link]: https://coveralls.io/github/Quantum-ARISE-Acad/aiida-dftbplus?branch=main [docs-badge]: https://github.com/Quantum-ARISE-Acad/aiida-dftbplus/actions/workflows/docs.yml/badge.svg?branch=main [docs-link]: https://quantum-arise-acad.github.io/aiida-dftbplus/ [pypi-badge]: https://badge.fury.io/py/aiida-dftbplus.svg [pypi-link]: https://badge.fury.io/py/aiida-dftbplus