Peng Xingliang
Community@pxlxingliang
Peng Xingliang, a student in learning computational chemistry
Agent Skills by Peng Xingliang
Showing 10 vetted skills indexed across 1 GitHub repositories.
pxlxingliangabacus-input-parameter
Configure ABACUS INPUT parameters by category with examples and troubleshooting references.
pxlxingliangabacustest-stru-class
Read and write ABACUS STRU files using AbacusSTRU and AbacusATOM classes.
pxlxingliangabacus-kpt
Generate and validate ABACUS KPT files for Monkhorst-Pack grids, explicit k-point lists, and line paths.
pxlxingliangabacus-stru
Generate and correct ABACUS STRU files specifying lattices, atoms, magnetism, and coordinates.
pxlxingliangabacustest-models
Route ABACUS materials-property workflows to the correct model with documentation.
pxlxingliangabacustest-extract-dft-results
Extract DFT metrics from ABACUS, VASP, or Quantum ESPRESSO directories into JSON reports.
pxlxingliangabacustest-prepare-inputs
Generate ABACUS input directories from CIF/POSCAR/STRU structure files.
pxlxingliangabacustest-prepare
Generate ABACUS input batches from templates with parameter mixing and structure perturbations.
pxlxingliangabacustest-submit
Package task directories and execute commands in Docker images on Bohrium or dispatchers.
pxlxingliangabacustest-abacus2VaspQeCp2k
Convert ABACUS STRU and INPUT files to VASP, QE, or CP2K formats.