# dataset slice boundaries
istart = args.istart - 1
iend = args.iend
import basis
sys.path.insert(0, './')
import inp
# system definition
spelist = inp.species
xyzfile = read(inp.filename, ":")
ndata = len(xyzfile)
# basis definition
[lmax, nmax] = basis.basiset(inp.dfbasis)
llist = []
nlist = []
for spe in spelist:
llist.append(lmax[spe])
for l in xrange(lmax[spe] + 1):
nlist.append(nmax[(spe, l)])
llmax = max(llist)
nnmax = max(nlist)
# sparse-GPR parameters
M = inp.Menv
eigcut = inp.eigcut
# paths to data
from ase import io
from ase.io import read
import basis
sys.path.insert(0, './')
import inp
# read species
spelist = inp.species
spe_dict = {}
for i in xrange(len(spelist)):
spe_dict[i] = spelist[i]
# read basis
[llmax,lmax,nnmax,nmax] = basis.basiset(inp.basis)
# read system
xyzfile = read(inp.filename,":")
ndata = len(xyzfile)
#======================= system parameters
atomic_symbols = []
atomic_valence = []
natoms = np.zeros(ndata,int)
for i in xrange(len(xyzfile)):
atomic_symbols.append(xyzfile[i].get_chemical_symbols())
atomic_valence.append(xyzfile[i].get_atomic_numbers())
natoms[i] = int(len(atomic_symbols[i]))
natmax = max(natoms)
