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gnina / libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
https://gnina.github.io/libmolgrid/
Apache License 2.0
141 stars 47 forks source link

libmolgrid install error #111

Open croshong opened 1 year ago

croshong commented 1 year ago

I'm trying to install libmolgrid in fresh environment after typing cmake when I type make, I got following error

[ 60%] Building CXX object python/CMakeFiles/molgrid.dir/bindings_grids.cpp.o In file included from /lwork01/miniconda3/envs/py39/lib/python3.9/site-packages/numpy/core/include/numpy/ndarraytypes.h:4, from /lwork01/miniconda3/envs/py39/lib/python3.9/site-packages/numpy/core/include/numpy/ndarrayobject.h:12, from /lwork01/miniconda3/envs/py39/lib/python3.9/site-packages/numpy/core/include/numpy/arrayobject.h:5, from /lwork01/libmolgrid/python/bindings_grids.cpp:18: /lwork01/miniconda3/envs/py39/lib/python3.9/site-packages/numpy/core/include/numpy/npy_common.h:400:9: error: ‘Py_hash_t’ does not name a type typedef Py_hash_t npy_hash_t; ^~~~~ In file included from /lwork01/miniconda3/envs/py39/lib/python3.9/site-packages/numpy/core/include/numpy/ndarrayobject.h:12, from /lwork01/miniconda3/envs/py39/lib/python3.9/site-packages/numpy/core/include/numpy/arrayobject.h:5, from /lwork01/libmolgrid/python/bindings_grids.cpp:18: /lwork01/miniconda3/envs/py39/lib/python3.9/site-packages/numpy/core/include/numpy/ndarraytypes.h:652:9: error: ‘npy_hash_t’ does not name a type; did you mean ‘npy_half’? npy_hash_t hash; ^~~~~~ npy_half

the OS environment is following OS : ubuntu 16.04 gcc : 8.4.0 python : 3.9.16

How can I solve this problem?

dkoes commented 1 year ago

Python.h should include pyhash.h which defines Py_hash_t. You need to figure out what Python.h is being included instead of the correct one and direct cmake to the correct one.