Error installing on conda

[Hgracia]

Describe the bug
Hello,
I am having an error intalling xtb. I am runing conda on windows.

(MetalDock) C:\Users\hgrac>pip install xtb
Collecting xtb
Using cached xtb-22.1.tar.gz (62 kB)
Installing build dependencies ... done
Getting requirements to build wheel ... done
Installing backend dependencies ... done
Preparing metadata (pyproject.toml) ... error
error: subprocess-exited-with-error

× Preparing metadata (pyproject.toml) did not run successfully.
│ exit code: 1
╰─> [39 lines of output]
+ meson setup C:\Users\hgrac\AppData\Local\Temp\pip-install-giv2oe_n\xtb_50f2a007669d4859be2f77a5fd27893e C:\Users\hgrac\AppData\Local\Temp\pip-install-giv2oe_n\xtb_50f2a007669d4859be2f77a5fd27893e.mesonpy-gnvpjay9 -Dbuildtype=release -Db_ndebug=if-release -Db_vscrt=md --native-file=C:\Users\hgrac\AppData\Local\Temp\pip-install-giv2oe_n\xtb_50f2a007669d4859be2f77a5fd27893e.mesonpy-gnvpjay9\meson-python-native-file.ini
The Meson build system
Version: 1.5.2
Source dir: C:\Users\hgrac\AppData\Local\Temp\pip-install-giv2oe_n\xtb_50f2a007669d4859be2f77a5fd27893e
Build dir: C:\Users\hgrac\AppData\Local\Temp\pip-install-giv2oe_n\xtb_50f2a007669d4859be2f77a5fd27893e.mesonpy-gnvpjay9
Build type: native build
Project name: xtb-python
Project version: undefined
Activating VS 17.8.3
C compiler for the host machine: cl (msvc 19.38.33133 "Compilador de optimizaci¢n de C/C++ de Microsoft (R) versi¢n 19.38.33133 para x64")
C linker for the host machine: link link 14.38.33133.0
Host machine cpu family: x86_64
Host machine cpu: x86_64
Did not find pkg-config by name 'pkg-config'
Found pkg-config: NO
Found CMake: C:\Program Files (x86)\Microsoft Visual Studio\2022\BuildTools\Common7\IDE\CommonExtensions\Microsoft\CMake\CMake\bin\cmake.EXE (3.27.2)
Run-time dependency xtb found: NO (tried pkgconfig and cmake)
Looking for a fallback subproject for the dependency xtb
Downloading xtb-6.5.1 source from https://github.com/grimme-lab/xtb/releases/download/v6.5.1/xtb-6.5.1-source.tar.xz

  Executing subproject xtb-6.5.1

  xtb-6.5.1| Project name: xtb
  xtb-6.5.1| Project version: 6.5.1

  ..\subprojects\xtb-6.5.1\meson.build:19:0: ERROR: Unknown compiler(s): [['ifort'], ['gfortran'], ['flang'], ['pgfortran'], ['g95']]
  The following exception(s) were encountered:
  Running `ifort --version` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `ifort -V` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `gfortran --version` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `gfortran -V` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `flang --version` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `flang -V` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `pgfortran --version` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `pgfortran -V` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `g95 --version` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"
  Running `g95 -V` gave "[WinError 2] El sistema no puede encontrar el archivo especificado"

  A full log can be found at C:\Users\hgrac\AppData\Local\Temp\pip-install-giv2oe_n\xtb_50f2a007669d4859be2f77a5fd27893e\.mesonpy-gnvpjay9\meson-logs\meson-log.txt
  [end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
error: metadata-generation-failed

× Encountered error while generating package metadata.
╰─> See above for output.

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

To Reproduce
Steps to reproduce the behaviour:

1. happens with input (include input files)
2. start xtb with (all the options here)
3. run xtb with your options and the --verbose flag
4. output showing the error

Please provide all input and output file such that we confirm your report.

Expected behaviour
A clear and concise description of what you expected to happen.

Additional context
Add any other context about the problem here.

[awvwgk]

There is no Fortran compiler available on your Windows system to actually build xtb. You need to provide a compiler to install xtb on Windows.

[Hgracia]

I installed a fortran compiler, but now I have this error:

pip install xtb
Collecting xtb
  Using cached xtb-22.1.tar.gz (62 kB)
  Installing build dependencies ... done
  Getting requirements to build wheel ... done
  Installing backend dependencies ... done
  Preparing metadata (pyproject.toml) ... error
  error: subprocess-exited-with-error

  × Preparing metadata (pyproject.toml) did not run successfully.
  │ exit code: 1
  ╰─> [38 lines of output]
      + meson setup C:\Users\hgrac\AppData\Local\Temp\pip-install-qeou0mt8\xtb_1964dacb12084c8ebd6a1130499a5413 C:\Users\hgrac\AppData\Local\Temp\pip-install-qeou0mt8\xtb_1964dacb12084c8ebd6a1130499a5413\.mesonpy-ah945f17 -Dbuildtype=release -Db_ndebug=if-release -Db_vscrt=md --native-file=C:\Users\hgrac\AppData\Local\Temp\pip-install-qeou0mt8\xtb_1964dacb12084c8ebd6a1130499a5413\.mesonpy-ah945f17\meson-python-native-file.ini
      The Meson build system
      Version: 1.5.2
      Source dir: C:\Users\hgrac\AppData\Local\Temp\pip-install-qeou0mt8\xtb_1964dacb12084c8ebd6a1130499a5413
      Build dir: C:\Users\hgrac\AppData\Local\Temp\pip-install-qeou0mt8\xtb_1964dacb12084c8ebd6a1130499a5413\.mesonpy-ah945f17
      Build type: native build
      Project name: xtb-python
      Project version: undefined
      C compiler for the host machine: gcc (gcc 10.3.0 "gcc (tdm64-1) 10.3.0")
      C linker for the host machine: gcc ld.bfd 2.36.1
      Host machine cpu family: x86_64
      Host machine cpu: x86_64
      Found pkg-config: YES (C:\Users\hgrac\miniconda3\envs\MetalDock\Library\bin\pkg-config.EXE) 0.29.2
      WARNING: Found CMake 'C:\\Users\\hgrac\\miniconda3\\envs\\MetalDock\\Scripts\\cmake.EXE' but couldn't run it
      Found CMake: NO
      Run-time dependency xtb found: NO (tried pkgconfig and cmake)
      Looking for a fallback subproject for the dependency xtb
      Downloading xtb-6.5.1 source from https://github.com/grimme-lab/xtb/releases/download/v6.5.1/xtb-6.5.1-source.tar.xz

      Executing subproject xtb-6.5.1

      xtb-6.5.1| Project name: xtb
      xtb-6.5.1| Project version: 6.5.1
      xtb-6.5.1| Fortran compiler for the host machine: gfortran (gcc 10.3.0 "GNU Fortran (tdm64-1) 10.3.0")
      xtb-6.5.1| Fortran linker for the host machine: gfortran ld.bfd 2.36.1
      xtb-6.5.1| C compiler for the host machine: gcc (gcc 10.3.0 "gcc (tdm64-1) 10.3.0")
      xtb-6.5.1| C linker for the host machine: gcc ld.bfd 2.36.1
      xtb-6.5.1| Program git found: YES (C:\Program Files\Git\cmd\git.EXE)
      xtb-6.5.1| WARNING: You should add the boolean check kwarg to the run_command call.
      xtb-6.5.1| It currently defaults to false,
      xtb-6.5.1| but it will default to true in future releases of meson.
      xtb-6.5.1| See also: https://github.com/mesonbuild/meson/issues/9300
      xtb-6.5.1| Program python3 found: YES (C:\Users\hgrac\miniconda3\envs\MetalDock\python.exe)
      xtb-6.5.1| Configuring xtb_version.fh using configuration

      ..\subprojects\xtb-6.5.1\meson\meson.build:115:23: ERROR: C shared or static library 'mkl_gf_lp64' not found

      A full log can be found at C:\Users\hgrac\AppData\Local\Temp\pip-install-qeou0mt8\xtb_1964dacb12084c8ebd6a1130499a5413\.mesonpy-ah945f17\meson-logs\meson-log.txt
      [end of output]

  note: This error originates from a subprocess, and is likely not a problem with pip.
error: metadata-generation-failed

× Encountered error while generating package metadata.
╰─> See above for output.

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

(MetalDock) C:\Users\hgrac>mkl_intel_ilp64.lib mkl_intel_thread.lib mkl_core.lib libiomp5md.lib
"mkl_intel_ilp64.lib" no se reconoce como un comando interno o externo,
programa o archivo por lotes ejecutable.

[awvwgk]

I believe the required linear algebra libraries are not provided on the system. For pip you can add --configuration=setup-args=-Dxtb-6.5.1:la_backend=netlib to use lapack.dll and blas.dll for providing linear algebra support (please make sure the DLLs are available on your system)