ModuleNotFoundError: No module named 'dpgen'

[echen361]

When I try to run "$dpgen init_bulk param.json machine.json" in the init directory, dpgen begins to run, but in the middle it gives the error message the "No module named 'dpgen'". Here is the full error message. Help!

Traceback (most recent call last):
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/data/tools/create_random_disturb.py", line 13, in
from dpgen.generator.lib.abacus_scf import get_abacus_STRU, make_abacus_scf_stru
ModuleNotFoundError: No module named 'dpgen'
Traceback (most recent call last):
File "/work/07693/echen/ls6/miniconda3/bin/dpgen", line 10, in
sys.exit(main())
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/main.py", line 185, in main
args.func(args)
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/data/gen.py", line 1438, in gen_init_bulk
pert_scaled(jdata)
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/data/gen.py", line 706, in pert_scaled
sp.check_call(pert_cmd, shell = True)
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/subprocess.py", line 373, in check_call
raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command 'python3 /work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/data/tools/create_random_disturb.py -etmax 0.030000 -ofmt vasp POSCAR 30 0.010000 > /dev/null' returned non-zero exit status 1.

[njzjz]

This has been fixed by #1105.

[echen361]

Hi,

I'm also getting error below. I've tried using so many pymatgen versions for dpgen 0.11.1, but none of them work. How do I overcome this?

Traceback (most recent call last):
File "/work/07693/echen/ls6/miniconda3/bin/dpgen", line 8, in
sys.exit(main())
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/main.py", line 233, in main
args.func(args)
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/data/gen.py", line 1546, in gen_init_bulk
make_super_cell_poscar(jdata)
File "/work/07693/echen/ls6/miniconda3/lib/python3.9/site-packages/dpgen/data/gen.py", line 366, in make_super_cell_poscar
from_struct.to(to_file, "poscar")
File "/home1/07693/echen/.local/lib/python3.9/site-packages/pymatgen/core/structure.py", line 2351, in to
raise ValueError("Invalid format: %s" % str(fmt))
ValueError: Invalid format: ch4.poscar.01x01x01/00.place_ele/poscar

[wanghan-iapcm]

Please report the version of pymatgen

[echen361]

Hi wanghan,

My code is working now. Really sorry about all the confusion.