proshade fails to compile on mac or linux via pip

[shahpnmlab]

Hi,
I am having troubles installing proshade on a Mac (M1, ventura) or Linux boxes (Centos 9) in a python3.8 conda env. Below is the traceback of the compilation error.

    Your CMake version is at least the recommended version. Allowing fast build and Python language binding to be created.
      -- The CXX compiler identification is AppleClang 14.0.0.14000029
      -- The C compiler identification is AppleClang 14.0.0.14000029
      -- Detecting CXX compiler ABI info
      -- Detecting CXX compiler ABI info - done
      -- Check for working CXX compiler: /Library/Developer/CommandLineTools/usr/bin/c++ - skipped
      -- Detecting CXX compile features
      -- Detecting CXX compile features - done
      -- Detecting C compiler ABI info
      -- Detecting C compiler ABI info - done
      -- Check for working C compiler: /Library/Developer/CommandLineTools/usr/bin/cc - skipped
      -- Detecting C compile features
      -- Detecting C compile features - done
      -- Found FFTW: /usr/local/lib
      -- FFTW3 library path is        : /usr/local/lib
      -- FFTW3 include path is        : /usr/local/include
      -- Looking for sgemm_
      -- Looking for sgemm_ - not found
      -- Performing Test CMAKE_HAVE_LIBC_PTHREAD
      -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
      -- Found Threads: TRUE
      -- Looking for dgemm_
      -- Looking for dgemm_ - found
      -- Found BLAS: /Library/Developer/CommandLineTools/SDKs/MacOSX13.1.sdk/System/Library/Frameworks/Accelerate.framework
      -- Looking for cheev_
      -- Looking for cheev_ - found
      -- A library with LAPACK API found.
      -- Found LAPACK library in      : /Library/Developer/CommandLineTools/SDKs/MacOSX13.1.sdk/System/Library/Frameworks
      -- SOFT library path is         : /private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/proshade/extern/soft-2.0
      -- SOFT include path is         : /private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/proshade/extern/soft-2.0/include
      -- Installation is set to       : /private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/proshade/install
      -- pybind11 v2.6.2 dev1
      -- Found PythonInterp: /Users/ps/software/miniforge3/envs/va/bin/python3.8 (found version "3.8.16")
      -- Found PythonLibs: /Users/ps/software/miniforge3/envs/va/lib/libpython3.8.dylib
      -- Performing Test HAS_FLTO
      -- Performing Test HAS_FLTO - Success
      -- Performing Test HAS_FLTO_THIN
      -- Performing Test HAS_FLTO_THIN - Success
      -- Configuring done
      -- Generating done
      -- Build files have been written to: /private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/build/temp.macosx-10.9-x86_64-cpython-38
      [  8%] Built target gemmi_lib
      [  8%] Built target soft2_lib
      [ 16%] Building CXX object cmake/sources/CMakeFiles/compileObjs.dir/__/__/src/proshade/ProSHADE.cpp.o
      [ 16%] Building CXX object cmake/sources/CMakeFiles/compileObjs.dir/__/__/src/proshade/ProSHADE_data.cpp.o
      [ 20%] Building CXX object cmake/sources/CMakeFiles/compileObjs.dir/__/__/src/proshade/ProSHADE_distances.cpp.o
      [ 24%] Building CXX object cmake/sources/CMakeFiles/compileObjs.dir/__/__/src/proshade/ProSHADE_exceptions.cpp.o
      [ 28%] Building CXX object cmake/sources/CMakeFiles/compileObjs.dir/__/__/src/proshade/ProSHADE_io.cpp.o
      [ 32%] Building CXX object cmake/sources/CMakeFiles/compileObjs.dir/__/__/src/proshade/ProSHADE_mapManip.cpp.o
      /private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/proshade/src/proshade/ProSHADE_mapManip.cpp:717:96: error: cannot initialize a parameter of type 'gemmi::GridSizeRounding' with an rvalue of type 'bool'
          dencalc.grid.set_size_from_spacing                ( dencalc.d_min / ( 2.0 * dencalc.rate), true );
                                                                                                     ^~~~
      /private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/proshade/extern/gemmi/include/gemmi/grid.hpp:348:70: note: passing argument to parameter 'rounding' here
        void set_size_from_spacing(double approx_spacing, GridSizeRounding rounding) {
                                                                           ^
      1 error generated.
      gmake[2]: *** [cmake/sources/CMakeFiles/compileObjs.dir/build.make:146: cmake/sources/CMakeFiles/compileObjs.dir/__/__/src/proshade/ProSHADE_mapManip.cpp.o] Error 1
      gmake[2]: *** Waiting for unfinished jobs....
      gmake[1]: *** [CMakeFiles/Makefile2:278: cmake/sources/CMakeFiles/compileObjs.dir/all] Error 2
      gmake: *** [Makefile:136: all] Error 2
      Traceback (most recent call last):
        File "<string>", line 2, in <module>
        File "<pip-setuptools-caller>", line 34, in <module>
        File "/private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/setup.py", line 251, in <module>
          setup (
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/__init__.py", line 108, in setup
          return distutils.core.setup(**attrs)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/core.py", line 185, in setup
          return run_commands(dist)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/core.py", line 201, in run_commands
          dist.run_commands()
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 969, in run_commands
          self.run_command(cmd)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/dist.py", line 1221, in run_command
          super().run_command(command)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 988, in run_command
          cmd_obj.run()
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/command/install.py", line 68, in run
          return orig.install.run(self)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/command/install.py", line 697, in run
          self.run_command('build')
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/cmd.py", line 318, in run_command
          self.distribution.run_command(command)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/dist.py", line 1221, in run_command
          super().run_command(command)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 988, in run_command
          cmd_obj.run()
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/command/build.py", line 131, in run
          self.run_command(cmd_name)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/cmd.py", line 318, in run_command
          self.distribution.run_command(command)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/dist.py", line 1221, in run_command
          super().run_command(command)
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 988, in run_command
          cmd_obj.run()
        File "/private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/setup.py", line 98, in run
          self.build_extension                      ( ext, cmake_command_name )
        File "/private/var/folders/lv/7pkpq1zs14v7rxh_0_f9j0jh0000gn/T/pip-install-ujaguaf2/proshade_9ff5caf6f77d487697e5a0182e3dd774/setup.py", line 142, in build_extension
          subprocess.check_call                         ( [cmake_command_name, '--build', '.'] + build_args, cwd = self.build_temp )
        File "/Users/ps/software/miniforge3/envs/va/lib/python3.8/subprocess.py", line 364, in check_call
          raise CalledProcessError(retcode, cmd)
      subprocess.CalledProcessError: Command '['cmake', '--build', '.', '--config', 'Release', '--', '-j2']' returned non-zero exit status 2.
      [end of output]

  note: This error originates from a subprocess, and is likely not a problem with pip.
error: legacy-install-failure

× Encountered error while trying to install package.
╰─> proshade

note: This is an issue with the package mentioned above, not pip.
hint: See above for output from the failure

Any suggestions on how best to circumvent the problem?

[vinith2]

Hello,
One way to solve the issuse is to download the source code locally and install it.
The below correction helps in installing appropriate gemmi package: #3 (comment)
You could pip install from the local folder by first downloading the prosade source code perfrom the above corrections and then run
pip install . from the location ./proshade/proshade, this has the setup.py file.