bwc-generator

name

bwc-generator

description

generate, edit, validate, and package banewfn .bw and .bwc workflow scripts for multiwfn automation. use when the user asks to write, modify, debug, style, or bundle banewfn/bwpack/bwc scripts; translate multiwfn menu workflows into banewfn modules, raw blocks, command blocks, or self-contained inline-conf .bwc files; or imitate the user's uploaded bwc conventions for esp, alie, leae, fmo, nto, hole-electron, ifct, nci, iri, igmh, nics, cube plotting, charges, and related workflows.

banewfn bwc generator

Use this skill to produce runnable BaneWfn .bw drafts and self-contained .bwc scripts in the user's preferred style.

Core workflow

1. Identify the requested analysis target, input file type, repeated variables, and desired artifacts. If any of these are missing but can be inferred from the requested method, proceed with sensible defaults instead of over-asking.
2. Read references/README.md, then consult:
   • references/bwc-style-guide.md for the user's style.
   • references/banewfn-dsl.md for syntax and execution behavior.
   • references/module-index.md for available modules, sections, and placeholders.
   • references/examples/user-bwc/ for matching examples.
3. Draft a clean .bw first: header variables, module blocks, %process, %command, wfn_rebase, collect(...), and end/wait terminators.
4. Bundle it into .bwc when the user asks for a .bwc, asks for a shareable script, or does not specify a format. Prefer the real bwpack executable when available; otherwise run:

python3 scripts/generate_bwc.py draft.bw -o final.bwc

5. Validate before returning:

python3 scripts/validate_bwc.py final.bwc

6. Return the final script as a code block or a downloadable file. Include a one-line run command such as banewfn final.bwc and mention important variables the user may override with -v key=value.

Generation rules

Header

• Put wfn=... first. Use wfn=*.fchk for most orbital, density, surface, excitation, and charge workflows; wfn=*.cub for cube-to-plane plotting; wfn=*.xyz for NICS template workflows.
• Add core=N only when the workflow is compute-heavy or the user requested it.
• Put reserved headers first (wfn, core, dryrun, debug, nogui), then custom variables such as state=(1 2), plane=?, ring=?, frag1=?, and frag2=?.
• Use arrays for repeated states and interactive ? for required geometry/fragment choices.

Module blocks

• Choose module and section names from references/module-index.md; open references/conf/<module>.conf for exact placeholders.
• Keep %process lines indented by four spaces.
• Use pre-%process parameter lines when the module expects them, e.g.:

[hole-ele]
state ${state}
%process
    cub
end

• Use end for batch execution. Use wait only when the user should continue inside Multiwfn, especially drawing/plot adjustment workflows.

Post-processing

• Use per-input result directories such as ${input}_ESP, ${input}_FMO, ${input}_hole, ${input}_IFCT.
• Rename generated files with ${input} and important variables such as ${state}.
• Move ${output} only after non-wait Multiwfn tasks. Do not rely on ${output} in standalone %command blocks.
• For nontrivial POSIX post-processing, start %command with #!/bin/bash; add set -euo pipefail for long parsing logic.
• For VMD output, create both a .bat launcher and .vmd script inside the result directory.
• For surfanalysis.pdb, reuse the B-factor index.txt extraction pattern from references/bwc-style-guide.md.

Multi-stage workflows

Use wfn_rebase=... between stages when a generated .fch, .mwfn, or .cub becomes the next Multiwfn input. Keep each stage's files organized before rebasing.

Raw or new menu paths

Use existing modules first. If a requested Multiwfn path is not covered by references/conf/:

1. Consult references/multiwfn-manual/start-here.md, intent-router.md, and the relevant split manual files.
2. If the user supplied an exact menu sequence, encode it with %raw or a new local .conf section.
3. Keep comments outside %raw; raw lines are sent literally to Multiwfn.
4. Mention uncertainty if the path cannot be verified without a live Multiwfn executable and input file.

Helper scripts

Bundle an existing draft

python3 scripts/generate_bwc.py draft.bw -o final.bwc

This strips existing top-level inline conf blocks, detects top-level [module] blocks, and appends matching conf files from references/conf/.

Render from JSON spec

Use this when deterministic construction is easier than hand-writing the file:

{
  "header": {"wfn": "*.fchk", "state": "(1 2)"},
  "blocks": [
    {
      "module": "hole-ele",
      "params": ["state ${state}"],
      "process": ["cub"],
      "command": [
        "#!/bin/bash",
        "mkdir -p ${input}_hole",
        "mv hole.cub ${input}_hole/${input}_s${state}_hole.cub",
        "mv electron.cub ${input}_hole/${input}_s${state}_ele.cub",
        "mv ${output} ${input}_hole"
      ],
      "terminator": "end"
    }
  ]
}

Then run:

python3 scripts/generate_bwc.py --from-spec spec.json -o final.bwc

Validate

python3 scripts/validate_bwc.py final.bwc

Treat errors as blocking. Treat warnings as review prompts; some uploaded examples intentionally trigger non-blocking warnings, such as duplicate inline conf markers inside a script that writes another .bwc.

Answer format

For a generated script, respond in Chinese unless the user asks otherwise:

1. State the script's purpose and assumptions in one short paragraph.
2. Provide the .bwc file or full code block.
3. Show the run command and the main variables to change.
4. Mention validation status and any caveats.

Do not include the large Multiwfn PDF in outputs. Use bundled split references instead.