GROMACS version:2023.1
GROMACS modification: No
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System: Ubuntu on WSL2 with Windows 11
I try to cmake gromacs using the following tags:
cmake .. -DGMX_GPU=CUDA -DGMX_CUDA_TARGET_SM="75" -DGMX_CUDA_TARGET_COMPUTE="75" -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMX_BUILD_OWN_FFTW=ON -DGMX_PYTHON_PACKAGE=ON
But the configure returns an error with the following statement:
Traceback (most recent call last):
File "<string>", line 1, in <module>
ModuleNotFoundError: No module named 'pybind11'
-- Could NOT find pybind11 (missing: pybind11_DIR)
CMake Error at python_packaging/gmxapi/CMakeLists.txt:92 (message):
Python package build dependencies not found with interpreter
/usr/bin/python3.10. See
https://manual.gromacs.org/current/gmxapi/userguide/install.html
-- Configuring incomplete, errors occurred!
How to solve that?
Attached here the full log file (copy/pasted from the shell)
Python error.log (11.7 KB)