From the author
Route ABINIT requests to task-specific subskills based on user intent. Use when the user asks for ABINIT workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct ABINIT subskill and enforces consistent handoff to submission skills.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-abinit -a claude-code
Installs to .claude/skills/dft-abinit/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
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Why 84
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- dft-cp2kjinzhezenggroup/computational-chemistry-agent-skillsRoute CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct CP2K subskill and enforces consistent handoff to submission skills.Planning★ 154
- dft-siestajinzhezenggroup/computational-chemistry-agent-skillsRoute SIESTA requests to task-specific subskills based on user intent. Use when the user asks for SIESTA workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct SIESTA subskill and enforces consistent handoff to submission skills.Planning★ 154
- dft-gpawjinzhezenggroup/computational-chemistry-agent-skillsRoute GPAW DFT requests to task-specific subskills based on user intent. Use when the user asks for GPAW workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill dispatches to the correct GPAW subskill and enforces consistent handoff to submission skills.Planning★ 154
- dft-vaspjinzhezenggroup/computational-chemistry-agent-skillsRoute VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.Planning★ 154
- ase-workflowsjinzhezenggroup/computational-chemistry-agent-skillsRoute ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for ASE-based static, relaxation, MD, or NEB workflows and you must apply consistent workflow controls independent of calculator backend.Planning★ 154
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