claudecodex

bigdft

Install BigDFT, generate input files, build PyBigDFT systems, configure pseudopotentials and linear scaling, and parse logfile output.

1 on GitHubby William Dawsonv0.1.0updated 23 days ago
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Plugin bigdft from marketplace bigdft-skills in william-dawson/bigdft-skills. Commands read from the repo's manifest — 23 days ago.

What it installs

Skills (6)

  • bigdft-input

    Generate BigDFT input files (YAML or Python). Guides the user through calculation type, system setup, DFT parameters, and advanced options. Use when preparing a BigDFT calculation.

  • bigdft-install

    Guide installation of BigDFT from source. Determines the user's platform, compilers, and libraries, then generates an rcfile and walks through the build. Use when the user wants to compile or install BigDFT.

  • bigdft-linear-scaling

    Configure linear scaling calculations in BigDFT. Covers lin_basis_params (nbasis, rloc, confinement), ig_occupation, and how to add support for new elements. The number of basis functions depends on the pseudopotential electron count. Use when setting up or extending linear scaling calculations.

  • bigdft-logfile

    Parse and analyze BigDFT logfile output. Extract energies, forces, eigenvalues, convergence data, and other properties. Use when the user wants to read or analyze BigDFT calculation results.

  • bigdft-pseudopotentials

    Set up pseudopotentials for BigDFT calculations. Covers the Python API (set_psp_nlcc, set_psp_krack, set_psp_file), command-line file copying, PSP formats, and the relationship between PSP choice and electron count. Use when configuring pseudopotentials or troubleshooting electron count issues.

  • bigdft-systems

    Build and manipulate atomic systems with PyBigDFT's Atom, Fragment, and System classes. Covers structure creation, coordinate handling, I/O, fragmentation, and analysis. Use when constructing or modifying molecular/periodic structures for BigDFT.

View source on GitHub

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