bigdft

bigdft-skills

Warning: This plugin is under active development and not yet ready for general use. Skills may be incomplete, produce incorrect input, or change without notice. Use at your own risk.

A Claude Code plugin providing skills for working with the BigDFT electronic structure code.

Installation

/plugin marketplace add william-dawson/bigdft-skills
/plugin install bigdft@bigdft-skills

Or test locally:

claude --plugin-dir /path/to/bigdft-skills

Codex (Experimental)

You can also install skills from this repository directly into Codex.

For a project-local install:

mkdir -p .codex/skills
python3 ~/.codex/skills/.system/skill-installer/scripts/install-skill-from-github.py \
  --repo william-dawson/bigdft-skills \
  --path skills/input \
  --dest "$PWD/.codex/skills"
CODEX_HOME="$PWD/.codex" codex

Replace skills/input with the skill path you want from this repository. You can pass multiple --path values to install several skills at once.

For a global install, omit --dest and start Codex normally.

Skills

Skills are invoked via /bigdft:<skill-name>.

Skill	Description
/bigdft:install	Guide installation of BigDFT from source. Detects platform/compilers, generates an rcfile, and walks through the build.
/bigdft:input	Generate BigDFT input files (YAML or Python). Walks through calculation type, system, DFT parameters, and advanced options.
/bigdft:remote	Set up a remote connection to an HPC system (URL/Computer, SSH, SLURM templates).
/bigdft:dataset	Create and manage RemoteManager Dataset workflows for remote execution of Python functions.
/bigdft:futile	Developer guide for the Futile library: dictionaries, memory management, YAML I/O, error handling, timing, MPI wrappers.
/bigdft:variables	Add or modify input variables in BigDFT, CheSS, or PSolver. Full pipeline from YAML definition to Fortran access.
/bigdft:logfile	Parse and analyze BigDFT logfile output. Extract energies, forces, eigenvalues, convergence data, and more.
/bigdft:systems	Build and manipulate atomic systems with Atom, Fragment, and System classes. Structure I/O, fragmentation, and analysis.
/bigdft:pseudopotentials	Set up pseudopotentials: Python API, command-line file copying, PSP formats, and electron count implications.
/bigdft:linear-scaling	Configure linear scaling: lin_basis_params, ig_occupation, adding new elements, nbasis/rloc selection.
/bigdft:liborbs	Developer guide for liborbs: localization regions, wavelet compression, views abstraction, operator application, and MPI/GPU.
/bigdft:atlab	Developer guide for ATlab: simulation domains, grid cells, box iterators, multipoles, spherical harmonics, field I/O.
/bigdft:psolver	Developer guide for PSolver: Poisson equation, Hartree potential, FFT algorithm, boundary conditions, implicit solvation, GPU.
/bigdft:projectors	KB pseudopotential projectors: HGH radial functions, h_ij coupling matrix, psppar layout, normalization, computing nonlocal matrix elements.

Development

The bigdft-suite/ directory contains a clone of the BigDFT source for reference during skill development. It is gitignored and not part of this repository.