QML install error, MKLROOT not set?

[BRS4511]

Hi all,
When attempting to install the QML package for python 3.8.3 an error returned. I've followed the installation guide for intel compilers and have installed ifort, mkl, numpy and scikit-learn. Looking through the message it says that MKLROOT is not set. Checking in system variables confirms this. There is a variable for ifort_compiler20 and mkl_serial, probably indicating succesfull installation.

What should mklroot be set to and is it the problem in this situation?

The error message is:

Collecting qml
Using cached https://files.pythonhosted.org/packages/7b/f3/c08d18659054cdf5e5dc531ee32ab20e6aa1d3772545837557828a03b1f5/qml-0.4.0.27.tar.gz
Installing collected packages: qml
Running setup.py install for qml ... error
ERROR: Command errored out with exit status 1:
command: 'c:\users\BRS\appdata\local\programs\python\python38\python.exe' -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'C:\Users\BRS\AppData\Local\Temp\pip-install-gn9koii5\qml\setup.py'"'"'; file='"'"'C:\Users\BRS\AppData\Local\Temp\pip-install-gn9koii5\qml\setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(file);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, file, '"'"'exec'"'"'))' build --compiler=intelem --fcompiler=intelem install --record 'C:\Users\BRS\AppData\Local\Temp\pip-record-537c7i8_\install-record.txt' --single-version-externally-managed --compile --user --prefix=
cwd: C:\Users\BRS\AppData\Local\Temp\pip-install-gn9koii5\qml
Complete output (103 lines):
MKL-discover: MKLROOT was not set
running build
running config_cc
unifing config_cc, config, build_clib, build_ext, build commands --compiler options
running config_fc
unifing config_fc, config, build_clib, build_ext, build commands --fcompiler options
running build_src
build_src
building extension "ffchl_module" sources
f2py options: ['--quiet']
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8\fortranobject.c' to sources.
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8' to include_dirs.
adding 'build\src.win-amd64-3.8\ffchl_module-f2pywrappers.f' to sources.
adding 'build\src.win-amd64-3.8\ffchl_module-f2pywrappers2.f90' to sources.
building extension "farad_kernels" sources
f2py options: ['--quiet']
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8\fortranobject.c' to sources.
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8' to include_dirs.
adding 'build\src.win-amd64-3.8\farad_kernels-f2pywrappers.f' to sources.
adding 'build\src.win-amd64-3.8\farad_kernels-f2pywrappers2.f90' to sources.
building extension "fcho_solve" sources
f2py options: ['--quiet']
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8\fortranobject.c' to sources.
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8' to include_dirs.
adding 'build\src.win-amd64-3.8\fcho_solve-f2pywrappers.f' to sources.
building extension "fdistance" sources
f2py options: ['--quiet']
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8\fortranobject.c' to sources.
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8' to include_dirs.
adding 'build\src.win-amd64-3.8\fdistance-f2pywrappers.f' to sources.
building extension "fkernels" sources
f2py options: ['--quiet']
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8\fortranobject.c' to sources.
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8' to include_dirs.
adding 'build\src.win-amd64-3.8\fkernels-f2pywrappers.f' to sources.
building extension "fslatm" sources
f2py options: ['--quiet']
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8\fortranobject.c' to sources.
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8' to include_dirs.
adding 'build\src.win-amd64-3.8\fslatm-f2pywrappers.f' to sources.
adding 'build\src.win-amd64-3.8\fslatm-f2pywrappers2.f90' to sources.
building extension "frepresentations" sources
f2py options: ['--quiet']
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8\fortranobject.c' to sources.
adding 'build\src.win-amd64-3.8\build\src.win-amd64-3.8' to include_dirs.
adding 'build\src.win-amd64-3.8\frepresentations-f2pywrappers.f' to sources.
adding 'build\src.win-amd64-3.8\frepresentations-f2pywrappers2.f90' to sources.
build_src: building npy-pkg config files
running build_py
creating build\lib.win-amd64-3.8
creating build\lib.win-amd64-3.8\qml
copying qml\alchemy.py -> build\lib.win-amd64-3.8\qml
copying qml\arad.py -> build\lib.win-amd64-3.8\qml
copying qml\compound.py -> build\lib.win-amd64-3.8\qml
copying qml\data.py -> build\lib.win-amd64-3.8\qml
copying qml\distance.py -> build\lib.win-amd64-3.8\qml
copying qml\fchl.py -> build\lib.win-amd64-3.8\qml
copying qml\kernels.py -> build\lib.win-amd64-3.8\qml
copying qml\math.py -> build\lib.win-amd64-3.8\qml
copying qml\representations.py -> build\lib.win-amd64-3.8\qml
copying qml\slatm.py -> build\lib.win-amd64-3.8\qml
copying qml\wrappers.py -> build\lib.win-amd64-3.8\qml
copying qml_init_.py -> build\lib.win-amd64-3.8\qml
running build_ext
Could not locate executable icc
Could not locate executable ecc
customize IntelEM64TCCompiler
customize IntelEM64TCCompiler using build_ext
customize IntelEM64TFCompiler
Could not locate executable ifort
Could not locate executable efort
Could not locate executable efc
Traceback (most recent call last):
File "", line 1, in
File "C:\Users\BRS\AppData\Local\Temp\pip-install-gn9koii5\qml\setup.py", line 172, in
setup_pepytools()
File "C:\Users\BRS\AppData\Local\Temp\pip-install-gn9koii5\qml\setup.py", line 140, in setup_pepytools
setup(
File "c:\users\BRS\appdata\local\programs\python\python38\lib\site-packages\numpy\distutils\core.py", line 171, in setup
return old_setup(**new_attr)
File "c:\users\BRS\appdata\local\programs\python\python38\lib\site-packages\setuptools_init_.py", line 145, in setup
return distutils.core.setup(**attrs)
File "c:\users\BRS\appdata\local\programs\python\python38\lib\distutils\core.py", line 148, in setup
dist.run_commands()
File "c:\users\BRS\appdata\local\programs\python\python38\lib\distutils\dist.py", line 966, in run_commands
self.run_command(cmd)
File "c:\users\BRS\appdata\local\programs\python\python38\lib\distutils\dist.py", line 985, in run_command
cmd_obj.run()
File "c:\users\BRS\appdata\local\programs\python\python38\lib\site-packages\numpy\distutils\command\build.py", line 42, in run
old_build.run(self)
File "c:\users\BRS\appdata\local\programs\python\python38\lib\distutils\command\build.py", line 135, in run
self.run_command(cmd_name)
File "c:\users\BRS\appdata\local\programs\python\python38\lib\distutils\cmd.py", line 313, in run_command
self.distribution.run_command(command)
File "c:\users\BRS\appdata\local\programs\python\python38\lib\distutils\dist.py", line 985, in run_command
cmd_obj.run()
File "c:\users\BRS\appdata\local\programs\python\python38\lib\site-packages\numpy\distutils\command\build_ext.py", line 239, in run
fcompiler.customize(self.distribution)
File "c:\users\BRS\appdata\local\programs\python\python38\lib\site-packages\numpy\distutils\fcompiler_init_.py", line 463, in customize
self.find_executables()
File "c:\users\BRS\appdata\local\programs\python\python38\lib\site-packages\numpy\distutils\fcompiler_init_.py", line 352, in find_executables
raise CompilerNotFound('%s: f90 nor f77' % ctype)
numpy.distutils.fcompiler.CompilerNotFound: intelem: f90 nor f77
----------------------------------------
ERROR: Command errored out with exit status 1: 'c:\users\BRS\appdata\local\programs\python\python38\python.exe' -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'C:\Users\BRS\AppData\Local\Temp\pip-install-gn9koii5\qml\setup.py'"'"'; file='"'"'C:\Users\BRS\AppData\Local\Temp\pip-install-gn9koii5\qml\setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(file);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, file, '"'"'exec'"'"'))' build --compiler=intelem --fcompiler=intelem install --record 'C:\Users\BRS\AppData\Local\Temp\pip-record-537c7i8_\install-record.txt' --single-version-externally-managed --compile --user --prefix= Check the logs for full command output.

I'm new to python, help would be greatly appreciated.

[andersx]

Hi,

Thank you for the detailed bug report and for attaching the output!

I see that you are trying to install QML on windows. I am afraid it will quite a task: First of all, you need to define new compiler flags in setup.py. Furthermore, I can see that your distutils does not find or properly recognize the compilers, which is a problem beyond QML.

I will not say that it is impossible to compiel QML on Windows, but it will be a very laborious task to make work, and unfortunately nothing we can support on our end currently. I would suggest installing QML on a linux or mac system.

Best,
Anders

[BRS4511]

Thank you for your quick response!
I will try again on a WSL.