AttributeError: 'str' object has no attribute 'from_str'

[manbujin]

I installed deepmd-kit with the following command and installed vasp.6.3.2 via the spack software.
conda create -n deepmd deepmd-kit=*=gpu libdeepmd==*gpu lammps cudatoolkit=11.6 horovod -c https://conda.deepmodeling.com -c defaults
VASP can be run on its own, but running through dpgen's 02fp will result in the following error：
Traceback (most recent call last):
File "/root/.local/bin/dpgen", line 8, in
sys.exit(main())
File "/root/.local/lib/python3.10/site-packages/dpgen/main.py", line 233, in main
args.func(args)
File "/root/.local/lib/python3.10/site-packages/dpgen/generator/run.py", line 5109, in gen_run
run_iter(args.PARAM, args.MACHINE)
File "/root/.local/lib/python3.10/site-packages/dpgen/generator/run.py", line 4458, in run_iter
make_fp(ii, jdata, mdata)
File "/root/.local/lib/python3.10/site-packages/dpgen/generator/run.py", line 3516, in make_fp
make_fp_vasp(iter_index, jdata)
File "/root/.local/lib/python3.10/site-packages/dpgen/generator/run.py", line 3157, in make_fp_vasp
make_fp_vasp_kp(iter_index, jdata)
File "/root/.local/lib/python3.10/site-packages/dpgen/generator/run.py", line 2933, in make_fp_vasp_kp
standard_incar = incar_upper(Incar.from_string(incar))
File "/root/data/anaconda3/envs/deepmd/lib/python3.10/site-packages/numpy/lib/utils.py", line 97, in newfunc
return func(*args, **kwds)
File "/root/.local/lib/python3.10/site-packages/pymatgen/io/vasp/inputs.py", line 766, in from_string
return cls.from_str(*args, **kwargs)
AttributeError: 'str' object has no attribute 'from_str'

My machine. json file looks like this
{
"api_version": "1.0",
"deepmd_version": "2.1.1",
"train":
{
"command": "dp",
"machine": {
"batch_type": "Shell",
"context_type": "local",
"local_root": "./",
"remote_root": "/root/data/dp/wuyuan/1"
},
"resources": {
"number_node": 1,
"cpu_per_node":16,
"gpu_per_node": 1,
"group_size": 1,
"source_list": ["export OMP_NUM_THREADS=16","export TF_INTRA_OP_PARALLELISM_THREADS=16","export TF_INTER_OP_PARALLELISM_THREADS=1"]
}
},
"model_devi":
{
"command": "_lmp",
"machine": {
"batch_type": "Shell",
"context_type": "local",
"local_root": "./",
"remote_root": "/root/data/dp/wuyuan/1"
},
"resources": {
"number_node": 1,
"cpu_per_node": 16,
"gpu_per_node":1,
"group_size": 27,
"source_list": ["export OMP_NUM_THREADS=16","export TF_INTRA_OP_PARALLELISM_THREADS=16","export TF_INTER_OP_PARALLELISM_THREADS=1"]
}
},
"fp":
{
"command": "mpirun -np 16 -bind-to none -x OMP_NUM_THREADS=1 vasp_std",
"machine": {
"batch_type": "Shell",
"context_type": "local",
"local_root" : "./",
"remote_root": "/root/data/dp/wuyuan/1",
"_remote_profile":{
"_email": "your lebesgue register email",
"_password": "your lebesgue password",
"_program_id": 0,
"_input_data":{
"_api_version":2,
"_job_type": "indicate",
"_log_file": "task*/fp.log",
"_grouped":true,
"_job_name": "dpgen_fp_job",
"_disk_size": 100,
"_scass_type":"c8_m8_cpu",
"_platform": "ali",
"_image_name":"vasp:5.4.4",
"_on_demand":0
}
}
},
"resources": {
"number_node": 1,
"cpu_per_node": 16,
"gpu_per_node": 0,
"queue_name": "CPU",
"group_size": 0,
"local_root":"./",
"source_list": ["/root/data/dp/env.sh","spack load [email protected] %[email protected]"]
}
}
}
Does anyone know how to solve this problem and would like to ask if the GPU can be used to accelerate the VASP in the 02FP stage？Thank you so much.

[njzjz]

See my comment in #1282

[PolyuWeldingSpock]

Hi,

Do you solve the problem by installing an old version of pymatgen?

[manbujin]

Yes, the old version is installed, it solves the first problem, but it now has a new problem

[PolyuWeldingSpock]

materialsproject/pymatgen#3177
You can try this method.

[manbujin]

I tried this method, materialsproject/pymatgen#3177, but it still gets an error
Now that I use the old and new versions of pymatgen, I don't have the 'from_str' problem, but the No such file or directory: 'conf.dump' problem

[manbujin]

I ran the 01.model_devi again and now 02.fp works too.