ASE_OTF missing timestep
usamaS97 opened this issue · comments
Hi MIR FLARE team,
I am trying to run ASE_OTF using mir-flare==0.2.4
I am loading the following modules on my institute's HPC:
gcc/11.3.0
openblas/0.3.1
openmpi/4.1.4
pmix/3.2.3
I have attached my Python Script aswell.
I get the following error:
Traceback (most recent call last):
File "/scratch1/usaleem/6/OTF_Pt_H1.py", line 110, in
test_otf = ASE_OTF(super_cell,
File "/home1/usaleem/.local/lib/python3.9/site-packages/flare/ase/otf.py", line 130, in init
self.md = MD(
TypeError: init() got an unexpected keyword argument 'timestep'
I do not get this error when running the same script on my laptop.
Note: Initially I was trying to use VASP on HPC which I thought might be causing the issue. But even switching to LJ_Calculator results in the exact same error.
Your feedback will be greatly appreciated!
ase_otf_script.txt
HI @usamaS97 , sorry for the delayed reply. Can you check your flare and ase versions? Using your script the on-the-fly training can run normally on my side, I can not reproduce your error. My flare version is 0.2.4 and my ase version is 3.22.1
Hi Yuu, thank you som much for reaching out. The flare version is 0.2.4. The ASE version I am using is 3.15.1. I will try with your version of ASE and let you know.