Successful environment setup

[CownowAn]

I've made several attempts at setting up the environment, and when I followed these steps, the code ran successfully.
I'm sharing this to help others who might encounter similar issues.

First of all, the content of the "env_copy.yml" file is as follows:

channels:
- pytorch
- conda-forge
- defaults
- pyg
dependencies:
- ase=3.22
- autopep8
- cudatoolkit=10.2
- jupyterlab
- matminer=0.7.3
- matplotlib
- nglview
- pip
- pyg=2.0.1
- ipywidgets
- pylint
- pymatgen==2023.8.10
- python=3.8.13
- pytorch-lightning=1.3.8
- pytorch=1.9.0
- seaborn
- tqdm
- pip:
  - hydra-core==1.1.0
  - hydra-joblib-launcher==1.1.5
  - p-tqdm==1.3.3
  - pytest
  - python-dotenv
  - smact==2.2.1
  - streamlit==0.79.0
  - wandb==0.10.33
name: cdvae_copy

Save the above content to the "env_copy.yml" file and then execute the following.

conda env create -f env_copy.yml
conda activate cdvae_copy

If you encounter the error

ImportError: cannot import name 'get_num_classes' from 'torchmetrics.utilities.data'

, then try the following steps:

pip uninstall torchmetrics==0.9.0.dev0
pip install torchmetrics==0.5

If you encounter the error

AttributionError: module 'distutils' has no attribute 'version'

, then try:
pip install setuptools==59.5.0

[ejansen927]

Thanks a lot. Spent a while working on this. Here is your changes but modified for CPU use.

channels:
  - pytorch
  - conda-forge
  - defaults
  - pyg

dependencies:
  - ase=3.22
  - autopep8
  - cpuonly  
  - jupyterlab
  - matminer=0.7.3
  - matplotlib
  - nglview
  - pip
  - pyg=2.0.1
  - ipywidgets
  - pylint
  - pymatgen==2023.8.10  
  - python=3.8.13  
  - pytorch-lightning=1.3.8
  - pytorch=1.9.0  
  - seaborn
  - tqdm

  - pip:
      - hydra-core==1.1.0
      - hydra-joblib-launcher==1.1.5
      - p-tqdm==1.3.3
      - pytest
      - python-dotenv
      - smact==2.2.1
      - streamlit==0.79.0
      - wandb==0.10.33

name: cdvae_copy

[eshagupta01]

For CPU-only I'm getting an issue with the pyg package not being available in the channels. Do you know how to fix this? Thanks.

[ejansen927]

Hello, I might know, can you share the error?

…

On Mon, May 13, 2024 at 1:12 PM Esha Gupta ***@***.***> wrote: For CPU-only I'm getting an issue with the pyg package not being available in the channels. Do you know how to fix this? Thanks. — Reply to this email directly, view it on GitHub <#57 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/BEZ6VC7JUX3DWY6TAHMGXNLZCDX6FAVCNFSM6AAAAABFXSG3VKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCMBYGI4DANBVGQ> . You are receiving this because you commented.Message ID: ***@***.***>

[yuuhaixia]

@CownowAn
Thank you very much for the runtime environment, do you know how to fix the following error?

2024-05-13 21:24:38,353][hydra.utils][INFO] - Instantiating <cdvae.pl_data.data module.CrystDataModule>
Error executing job with overrides: ['data=perov', 'expname=perov']
Error locating target 'cdvae.pl_data.datamodule.CrystDataModule', set env var HY DRA_FULL_ERROR=1 to see chained exception.
full_key: data.datamodule

Set the environment variable HYDRA_FULL_ERROR=1 for a complete stack trace.

[eshagupta01]

Hi, Thank you for your reply. I am facing the issue that pyg cannot be found in the channels listed in the yml file. I have attached a photo for your reference. Thanks, Esha

…

On Mon, May 13, 2024 at 3:58 PM ejansen927 ***@***.***> wrote: Hello, I might know, can you share the error? On Mon, May 13, 2024 at 1:12 PM Esha Gupta ***@***.***> wrote: > For CPU-only I'm getting an issue with the pyg package not being available > in the channels. Do you know how to fix this? Thanks. > > — > Reply to this email directly, view it on GitHub > <#57 (comment)>, or > unsubscribe > < https://github.com/notifications/unsubscribe-auth/BEZ6VC7JUX3DWY6TAHMGXNLZCDX6FAVCNFSM6AAAAABFXSG3VKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCMBYGI4DANBVGQ> > . > You are receiving this because you commented.Message ID: > ***@***.***> > — Reply to this email directly, view it on GitHub <#57 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AP2DA4QL7QOXHRE46L3NPJLZCFAQHAVCNFSM6AAAAABFXSG3VKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCMBYHE2DCOJTHA> . You are receiving this because you commented.Message ID: ***@***.***>