PoreGCN / build_graph.py

Commit History

Add 3-stage CIF fallback: pymatgen → CifParser(occ_tol=2) → ASE
dee5407
Running
verified

catenate commited on

Robust Zeo++: try -nt2 then -vornet, copy CIF first
b9e275d
verified

catenate commited on

Drop -r from Zeo++ command (incompatible with -vornet)
b50c1d3
verified

catenate commited on

Fix Zeo++ command (-vornet with explicit output path) + parser for both formats
bf60f31
verified

catenate commited on

Initial PoreGCN web tool deployment
45a751d
verified

catenate commited on