The Agent Skills Directory

[EXTERNAL_DOWNLOADS]: The skill provides standard instructions for installing the pyscf library and its extensions from PyPI, Conda, and the project's official GitHub repository.
[INDIRECT_PROMPT_INJECTION]: The skill documents the capability to ingest molecular data from external file formats (XYZ and PDB) which represents a standard interface for processing external data.
Ingestion points: Molecular structure loading via the gto.M() function from external .xyz and .pdb files documented in SKILL.md.
Boundary markers: None provided in the documented examples.
Capability inventory: Execution of heavy numerical computational kernels (mf.kernel()) and the ability to write result files (e.g., .cube and .molden files) via internal tools.
Sanitization: No explicit mention of input sanitization or validation for the content of processed coordinate files.
[COMMAND_EXECUTION]: The documentation includes standard system commands for environment setup and package management using pip and conda.

pyscf