Error ModuleNotFoundError: No module named 'aenet.ase_calculator'

[Ruhan Thirayatorn]

Dear all, 

 I 'm trying do step by step in mlse2020-workshop on VS Code and jupyter notebook, with python 3.9.12. 

For aenet installation,   it normally passed with no any more error. I imported  aenet, it also was  passed again including importing ase, but in step ot run generate, there  are no  the file " .train " or output folder.  

the error was shown " The system cannot find the path specified." 

When I checked the folder bin of aenet, It has only 1 flie,   ".gittignore file ".  There was no generate.x, train.x and predict.x  file. 

I tried to change path to generate.x-2.0.4-gfortran  that located in window, I can run aenet vai Ubuntu. It also can not work.

When I checked the folder bin of aenet, It has only 1 flie,   ".gittignore file ".  There was no generate.x, train.x and predict.x  file. 

If I skip into the step  04-anetLib-ann-md: The ænet-Python interface

I uesed the results the generate step and train step from  another aenet process  

as input file to run this step.

I tried to do this step 

import aenet

from aenet.ase_calculator import ANNCalculator

import ase

import ase.spacegroup

import ase.visualize

the error was 

--------------------------------------------------------------------------- 

ModuleNotFoundError Traceback (most recent call last) c:\Users\zolo_ruhan\test\test1.ipynb Cell 6 in <cell line: 2>() 

          1 import aenet 

----> 2 from aenet.ase_calculator import ANNCalculator 

          3 import ase 

          4 import ase.spacegroup 

  ModuleNotFoundError: No module named 'aenet.ase_calculator'

anyone please help me to solve proplem ?

the way that I solved this proplem 

I unistall aenet, and both aenet and ase via anaconda and do step by step in work shop again. It still can not work. 

 

[Nicholas Martinez]

I have also encountered this issue with that specific import. As a workaround, I commented out the line and its references, and I used an aenet build of LAMMPS for MD instead. I would love to see a solution to this problem, as I wasn't able to find where ANNCalculator has been previously implemented.

[Alexander Urban]

Dear Nicholas,

Without further information, it is difficult to pinpoint where things go wrong for you.

Maybe the following pointers can help:

1. The aenet library (aenetlib.a) needs to be built with a compiler that is compatible with the Python distribution that is used. We have had most success with the GNU compiler collection (gfortran and gcc). The Intel compiler can cause issues.

2. For the aenet-LAMMPS interface, it is important that the aenet library is built with the same compiler as LAMMPS. The Intel compilers should work in that case but might require small adjustments in Makefiles.

3. I don’t think the aenet-Python package has ever been tested on Windows. There is a chance that it doesn't work. We have most experience with Linux and Intel Macs.

Best wishes,

Alex

--
Alexander Urban
Assistant Professor
Department of Chemical Engineering
Columbia University
812 Mudd Building, 500 W120th Street, New York, NY 10027
212-854-0105
https://urban-group.cheme.columbia.edu

Columbia Electrochemical Energy Center
https://ceec.engineering.columbia.edu

[Nicholas Martinez]

Alex,

Thank you for the suggestions. Just to clarify, I'm using Mac and I've successfully built and used both aenet and the aenet-LAMMPS interface with the gfortran compiler. What I have had issues with is the ANNCalculator in the ase_calculator module. I have not considered the compatibility of the compiler and the Python distribution. Will report back.

Thanks!