Open bannanc opened 5 years ago
Hey, @bannanc thanks for giving ANI a try:) Two things.
Initial Energy: -2078.50282282132 Final Energy:-2078.5042660113986
So if 7 digits agree, you are good to go!
Thanks @isayev I'm not going to bother with ased3 then for now. I'm happy to put in a PR with the changes I mentioned above.
Hi from Tokyo @bannanc ,
How did you manage to make the test run? I am still fighting with it; my latest trial script: https://github.com/isayev/ASE_ANI/issues/45
Regards, Francois.
Hi @UnixJunkie I managed to get something working back in 2019 for some benchmarking. However, I haven't used it since that summer so I don't remember what I did exactly. Good luck!
Hello, I'm just getting started with ASE_ANI and am trying to make sure the simple
ani_quicktest.py
runs before I try anything else. I noticed what seem to be some python type problems that I'm hoping you could help with.Once I got everything installed correctly and was able to run it (
python ani_quicktest.py
in the example folder) this is the output I got:After some digging into
ase.Atoms
andase.cell.Cell
, it became clear that the Cell object does not in fact have a methodastype
. Looking at other lines of code inase_interface
I noticed that on line 687 this callnp.linalg.inv(self.atoms.get_cell())).astype(np.float32)
works just fine which made me assume the astype needed annp.arrary
instead of anase.cell.Cell
. I decided to try changing theCell
object to anarray
in line 689 with this change:This appeared to "fix" things in that at least when I reran the script I got different out:
So now line 703 seems to have the same problem 689 did. So I changed line 703 to:
Finally I was able to run the
ani_quicktest.py
without any errors and got the energies as:Initially, I didn't install ased3 because I was under the impression it was optional and I wanted to make sure that I could run the script as is. However, now I've noticed that ased3 also doesn't have a license associated with it which makes me hesitant to try it. Do you know if this same issue will come up if I include ased3?
Thanks for your help in advance!