When I tried to install gbsa, I got errors during the step of building mapi4py
/apps01/intel/oneapi/mpi/2021.6.0/bin/mpicc -pthread -B /home/appveyor/projects/pymol-incentive/ci-bundle-37/_pymolconda/compiler_compat -Wl,--sysroot=/ -Wsign-compare -DNDEBUG -g -fwrapv -O3 -Wall -Wstrict-prototypes -fPIC -DHAVE_DLFCN_H=1 -DHAVE_DLOPEN=1 -Isrc -I/apps01/pymol/include/python3.7m -c src/mpi4py/MPI.c -o build/temp.linux-x86_64-cpython-37/src/mpi4py/MPI.o
src/mpi4py/MPI.c:16:10: fatal error: Python.h: No such file or directory
16 | #include "Python.h"
| ^~~~~~~~~~
compilation terminated.
error: command '/apps01/intel/oneapi/mpi/2021.6.0/bin/mpicc' failed with exit code 1
[end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
ERROR: Failed building wheel for mpi4py
Successfully built lickit
Failed to build mpi4py
ERROR: Could not build wheels for mpi4py, which is required to install pyproject.toml-based projects
When I tried to install gbsa, I got errors during the step of building mapi4py
/apps01/intel/oneapi/mpi/2021.6.0/bin/mpicc -pthread -B /home/appveyor/projects/pymol-incentive/ci-bundle-37/_pymolconda/compiler_compat -Wl,--sysroot=/ -Wsign-compare -DNDEBUG -g -fwrapv -O3 -Wall -Wstrict-prototypes -fPIC -DHAVE_DLFCN_H=1 -DHAVE_DLOPEN=1 -Isrc -I/apps01/pymol/include/python3.7m -c src/mpi4py/MPI.c -o build/temp.linux-x86_64-cpython-37/src/mpi4py/MPI.o
src/mpi4py/MPI.c:16:10: fatal error: Python.h: No such file or directory
16 | #include "Python.h"
| ^~~~~~~~~~
compilation terminated.
error: command '/apps01/intel/oneapi/mpi/2021.6.0/bin/mpicc' failed with exit code 1
[end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
ERROR: Failed building wheel for mpi4py
Successfully built lickit
Failed to build mpi4py
ERROR: Could not build wheels for mpi4py, which is required to install pyproject.toml-based projects