ibrav > 1 not supported yet.

[francescomambretti]

Dear developers/users, I am facing an issue while using dpdata on Quantum Espresso files.
I have scf0.in and scf0.out files in the same folder of my Python script with dpdata commands. More in detail, my script is a two-line code:
import dpdata
dataset = dpdata.LabeledSystem('./scf0.out',fmt='qe/pw/scf')

when I execute it, the following message is printed:
ibrav > 1 not supported yet.

In fact ibrav=8 in my input: is it forbidden? Am I doing anything wrong?

Thanks, best regards

[wanghan-iapcm]

Hello,

You are not doing anything wrong, dpdata by far does not support the cases ibrav > 1. please see

dpdata/dpdata/qe/scf.py

Lines 30 to 52 in 2e148f2

	if ibrav == 0:
	for iline in lines:
	if 'CELL_PARAMETERS' in iline and 'angstrom' not in iline.lower():
	raise RuntimeError("CELL_PARAMETERS must be written in Angstrom. Other units are not supported yet.")
	blk = get_block(lines, 'CELL_PARAMETERS')
	for ii in blk:
	ret.append([float(jj) for jj in ii.split()[0:3]])
	ret = np.array(ret)
	elif ibrav == 1:
	a = None
	for iline in lines:
	line = iline.replace("=", " ").replace(",", "").split()
	if len(line) >= 2 and "a" == line[0]:
	#print("line = ", line)
	a = float(line[1])
	if len(line) >= 2 and "celldm(1)" == line[0]:
	a = float(line[1])*bohr2ang
	#print("a = ", a)
	if not a:
	raise RuntimeError("parameter 'a' or 'celldm(1)' cannot be found.")
	ret = np.array([[a,0.,0.],[0.,a,0.],[0.,0.,a]])
	else:
	sys.exit('ibrav > 1 not supported yet.')

We are not expert in the QE package and the definition of ibrav is very complicated, so we are not confident in implementing the cases by ourselves. If you are willing to contribute, it is definitely welcome.

[francescomambretti]

Hi, thanks for the reply. I have also just started with QE, so I am afraid that my contribution could be really poor, for the moment.
I have managed to accomplish the task I want with some bash code.
Thanks again

[wanghan-iapcm]

I will keep this issue OPEN so anyone is able to contribute will see it.