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isayevlab / AIMNet2

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conda installation failed #28

Closed palazzef closed 3 months ago

palazzef commented 4 months ago

Hi,

Thanks for the fantastic project and repo!

I tried to follow the conda instructions and it found some incompatibilities doing this command conda install -y -c pyg pytorch-cluster

Could not solve for environment specs The following packages are incompatible ├─ pin-1 is installable and it requires │ └─ python 3.12. , which can be installed; └─ pytorch-cluster is not installable because there are no viable options ├─ pytorch-cluster 1.5.9 would require │ └─ python >=3.6,<3.7.0a0 , which conflicts with any installable versions previously reported; ├─ pytorch-cluster [1.5.9|1.6.0|1.6.1] would require │ └─ python >=3.7,<3.8.0a0 , which conflicts with any installable versions previously reported; ├─ pytorch-cluster [1.5.9|1.6.0|1.6.1|1.6.2|1.6.3] would require │ └─ python >=3.8,<3.9.0a0 , which conflicts with any installable versions previously reported; ├─ pytorch-cluster [1.5.9|1.6.0|1.6.1|1.6.2|1.6.3] would require │ └─ python >=3.9,<3.10.0a0 , which conflicts with any installable versions previously reported; ├─ pytorch-cluster [1.6.0|1.6.1|1.6.2|1.6.3] would require │ └─ python >=3.10,<3.11.0a0 , which conflicts with any installable versions previously reported; ├─ pytorch-cluster [1.6.2|1.6.3] would require │ └─ python >=3.11,<3.12.0a0 , which conflicts with any installable versions previously reported; └─ pytorch-cluster 1.6.3 would require └─ pytorch 2.2. , which conflicts with any installable versions previously reported.

Do you already have a solution to fix this?

Thanks again! Ciao Ferri

zubatyuk commented 4 months ago

Please try to switch to python=3.11.

palazzef commented 4 months ago

Thanks I will try!

palazzef commented 4 months ago

Hi, It worked but then I got another error still due some incompatibilities:

from aimnet2calc import AIMNet2ASE File "conda_env_path/lib/python3.11/site-packages/aimnet2calc-0.0.1-py3.11.egg/aimnet2calc/init.py", line 1, in from .calculator import AIMNet2Calculator File "conda_env_path/lib/python3.11/site-packages/aimnet2calc-0.0.1-py3.11.egg/aimnet2calc/calculator.py", line 4, in from aimnet2calc.nblist import nblist_torch_cluster, nblists_torch_pbc File "conda_env_path/lib/python3.11/site-packages/aimnet2calc-0.0.1-py3.11.egg/aimnet2calc/nblist.py", line 4, in from torch_cluster import radius_graph File "conda_env_path/lib/python3.11/site-packages/torch_cluster/init.py", line 18, in torch.ops.load_library(spec.origin) File "conda_env_path/lib/python3.11/site-packages/torch/_ops.py", line 1295, in load_library ctypes.CDLL(path) File "conda_env_path/lib/python3.11/ctypes/init.py", line 376, in init self._handle = _dlopen(self._name, mode) ^^^^^^^^^^^^^^^^^^^^^^^^^

OSError: conda_env_path/lib/python3.11/site-packages/torch_cluster/_version_cuda.so: undefined symbol: _ZN5torch3jit17parseSchemaOrNameERKSs

I tried to install other version of torch_cluster but got the same error. https://github.com/rusty1s/pytorch_cluster?tab=readme-ov-file

python 3.11.9 hb806964_0_cpython conda-forge python-dateutil 2.9.0 pyhd8ed1ab_0 conda-forge python-tzdata 2024.1 pyhd8ed1ab_0 conda-forge python_abi 3.11 4_cp311 conda-forge pytorch 2.4.0 py3.11_cuda11.8_cudnn9.1.0_0 pytorch pytorch-cuda 11.8 h7e8668a_5 pytorch pytorch-mutex 1.0 cuda pytorch torch-cluster 1.6.3+pt23cu118 pypi_0 pypi torchaudio 2.4.0 py311_cu118 pytorch torchtriton 3.0.0 py311 pytorch torchvision 0.19.0 py311_cu118 pytorch

any idea on how to fix this? Is it possible to skip the installation of "pytorch-cluster"?

Thanks a lot in advance

palazzef commented 3 months ago

Hi,

using this yml I managed to run aiment2calc:

channels:

zubatyuk commented 3 months ago

Great. Thanks for reporting. I'll try to get away from pytorch-cluster since it causes so many problems with the installation.