Automate ABINIT-based DFT workflows for DFPT phonons, GW, and BSE calculations.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill abinit
Please help me install this Agent Skill. Skill: abinit Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/abinit Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill abinit
ABINIT-based DFT calculations can be intricate to set up, manage, and reproduce, especially when incorporating DFPT phonons, GW calculations, or BSE spectra across multi-dataset inputs. This skill provides a guided workflow to construct ABINIT inputs, organize tasks, and execute on HPC resources from within CatGo.
Create a new ABINIT workflow and add a shell task that runs abinit on your HPC cluster.
High-intent search queries and answers about installing and using this skill.
You can automate ABINIT DFT workflows by generating multi-dataset inputs for DFPT phonons and GW calculations, then executing shell-based tasks directly on your HPC cluster. This requires ABINIT to be installed and pseudopotentials to be available.
Yes, multi-dataset ABINIT inputs allow you to run SCF, NSCF, DFPT, and BSE spectra within a single workflow. This improves calculation reproducibility and efficiency by organizing multiple tasks end-to-end.
To run ABINIT GW and BSE calculations, you need ABINIT installed on your HPC cluster, available pseudopotentials, and a loaded structure in CatGo's viewer. The workflow checks these prerequisites before execution.
Yes, the workflow enables end-to-end HPC integration by performing prerequisite checks for ABINIT availability and pseudopotentials, generating inputs, and managing structured shell-based task execution on the cluster.
The best way to manage complex ABINIT multi-dataset inputs is using a guided workflow that structures tasks for SCF, NSCF, DFPT, and GW/BSE sequentially, ensuring proper structure verification and organized HPC execution.
Your ABINIT workflow requires a loaded structure in CatGo's viewer to perform structure verification and accurately generate the multi-dataset DFT inputs needed for your specific DFPT, GW, or BSE calculations.
Hello-QMAutomate crystal structure manipulation and DFT/MD input generation.
Hello-QMCompute phonon spectra, DOS, and thermodynamic data from DFT forces.
jinzhezenggroupConvert shell commands into DPDispatcher job configurations for local or HPC schedulers.
chamber523Automate DFT workflows for epitaxial interfaces using Python, pymatgen, and NumPy.
