Which version of pymatgen is required for installation of HamEPC?

[Vahid999]

I have installed most of the required packages for HamEPC using python-3.9. However, for pymatgen, I get the following error:

ERROR: Package 'networkx' requires a different Python: 3.9.6 not in '>=3.10'.

I have gone back as far as pymatgen==2019.9.8 and still get the same error. Is there a version that works with HamEPC?

Thanks,
Vahid

[QuantumLab-ZY]

Dear @Vahid999 ,

The following python libraries are recommended:

• numpy == 1.21.2
• PyTorch == 1.11.0
• PyTorch Geometric == 2.0.4
• pytorch_lightning == 1.5.10
• e3nn == 0.5.0
• pymatgen == 2022.3.7
• tensorboard == 2.8.0
• tqdm
• scipy == 1.7.3
• yaml

Best wishes,
Yang Zhong

[Vahid999]

Our system administrators have advised us to use pip instead of conda. I tried to install the above versions but there is conflict between pip version, numpy version, and pytoch-lightning version. I was wondering if the conda environmet that you have uploaded to the web for HamGNN would also work for HamEPC?

Thanks,
Vahid

[Vahid999]

Dear Yang Zhong, I tried to compile HamEPC with python/3.9.6 and the versions you specified but ran into installation problems with pip version. So I used the conda environment you uploaded to the web for HamGNN and compiled HamEPC with opnmpi and intel modules loaded. When I ran the following command: mpirun ~/bin/NN/new_EPC/envs/bin/HamEPC --config EPC_input.yaml I get ImportError: libmpifort.so.12: cannot open shared object file: No such file or directory Is there an option in the installation for specifying MPI? Thanks, Vahid On Oct 24, 2024, at 10:51 PM, Yang Zhong ***@***.***> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear @Vahid999<https://github.com/Vahid999> , The following python libraries are recommended: * numpy == 1.21.2 * PyTorch == 1.11.0 * PyTorch Geometric == 2.0.4 * pytorch_lightning == 1.5.10 * e3nn == 0.5.0 * pymatgen == 2022.3.7 * tensorboard == 2.8.0 * tqdm * scipy == 1.7.3 * yaml Best wishes, Yang Zhong — Reply to this email directly, view it on GitHub<#5 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ARHYUBGVC2FE5BU5UDV6UX3Z5GP27AVCNFSM6AAAAABQP3VKGSVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDIMZWGY2DMNRXGY>. You are receiving this because you were mentioned.Message ID: ***@***.***>

[QuantumLab-ZY]

Dear @Vahid999,

I have uploaded the conda environment for HamEPC to this site. You can use this environment to run HamEPC.

Best regards,
Yang Zhong

[Vahid999]

Dear Yang Zhong, Thanks for the uploaded environment. It worked and I managed to install HamEPC. Best, Vahid On Nov 3, 2024, at 11:13 AM, Yang Zhong ***@***.***> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear @Vahid999<https://github.com/Vahid999>, I have uploaded the conda environment for HamEPC to this site<https://zenodo.org/records/13846603>. You can use this environment to run HamEPC. Best regards, Yang Zhong — Reply to this email directly, view it on GitHub<#5 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ARHYUBH7IYHEPOIDNLSB3KLZ6Y4THAVCNFSM6AAAAABQP3VKGSVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDINJTGQ3DEMJZHE>. You are receiving this because you were mentioned.Message ID: ***@***.***>