SPAHM(b) generation

[jvschleicher]

running: python -m qstack.spahm.rho.bond --ecp ccpvdzpp --same_basis --mol mol.inp --name mol.npy

gives the following error (the molecules contain heavy atoms up to I, including Pd):

all_atoms = np.array([mol.elements for mol in mols])
Traceback (most recent call last):
File "/home//miniconda3/envs/qstack/lib/python3.9/runpy.py", line 197, in _run_module_as_main
return _run_code(code, main_globals, None,
File "/home//miniconda3/envs/qstack/lib/python3.9/runpy.py", line 87, in _run_code
exec(code, run_globals)
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 204, in
main()
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 192, in main
reps = get_repr(mols, xyzlist, args.guess, xc=args.xc, spin=spin, readdm=args.readdm, printlevel=args.print,
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 119, in get_repr
allvec = bond(mols, dms, bpath, cutoff, omods,
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 61, in bond
DM = utils.dm_open_mod(dm, omod) if spin else dm
ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()