issp-center-dev / abics Goto Github PK

Hi, guys

Here are some issues reported which I try to run the example (VASP version).

Input files: all the example file you supplied except
[solver]
type = 'vasp'
path = '/usr/bin/vasp_std'
base_input_dir = '/home/wangtairan/download/abICS-master/examples/standard/spinel/baseinput'
perturb = 0.1

Output:
Traceback (most recent call last):
File "_mt19937.pyx", line 178, in numpy.random._mt19937.MT19937._legacy_seeding
TypeError: 'float' object cannot be interpreted as an integer

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/usr/local/bin/abics", line 11, in
sys.exit(main())
File "/usr/local/lib/python3.6/dist-packages/abics/scripts/main.py", line 139, in main
main_impl(tomlfile)
File "/usr/local/lib/python3.6/dist-packages/abics/scripts/main.py", line 50, in main_impl
comm = RX_MPI_init(rxparams)
File "/usr/local/lib/python3.6/dist-packages/abics/mc_mpi.py", line 143, in RX_MPI_init
rand.seed(rand_seeds[worldrank])
File "mtrand.pyx", line 244, in numpy.random.mtrand.RandomState.seed
File "_mt19937.pyx", line 166, in numpy.random._mt19937.MT19937._legacy_seeding
File "_mt19937.pyx", line 186, in numpy.random._mt19937.MT19937._legacy_seeding
TypeError: Cannot cast array from dtype('float64') to dtype('int64') according to the rule 'safe'

Thank you guys!

The order of arguments of Structure.to changes in the latest version of pymatgen.

https://pymatgen.org/change_log.html#v2022-11-1

Please use older pymatgen (e.g., 2022.10.22).

Add an interface for using LAMMPS as the energy calculator.