Build failed at libxc_external

build
1

Hello,

I am having an issue compiling and installing psi4 from source. I grabbed a fresh copy of everything about 30 min ago.

git clone GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

I then started through the steps for the ‘compact version’ of configuring, compiling and installing psi4.

cd /home/john/psi4
cmake -H. -B/home/john/psi4pcmbuild -DENABLE_PCMSolver=ON

I uploaded the cmake screen result if anyone would like to review.

cd /home/john/psi4pcmbuild
make -jgetconf _NPROCESSORS_ONLN

I ran into the following problem which I don’t know how to correct. I also uploaded the full make screen result if anyone would like to review.

[ 98%] Built target xc
[ 99%] Built target xc-info
[100%] Built target xc-threshold
Install the project…
– Install configuration: “Release”
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/include/libxc/xc.h
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/include/libxc/xc_funcs.h
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/include/libxc/xc_version.h
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/include/libxc/xc_funcs_removed.h
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/lib/libxc.a
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/bin/xc-info
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/bin/xc-threshold
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/share/cmake/Libxc/LibxcConfig.cmake
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/share/cmake/Libxc/LibxcConfigVersion.cmake
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/share/cmake/Libxc/LibxcTargets.cmake
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/share/cmake/Libxc/LibxcTargets-release.cmake
– Installing: /home/john/psi4pcmbuild/stage/usr/local/psi4/lib/pkgconfig/libxc.pc/libxc.pc
[ 79%] Completed ‘libxc_external’
[ 79%] Built target libxc_external
Makefile:140: recipe for target ‘all’ failed
make: *** [all] Error 2

I don’t think my build was very complex. The only customization was enabling PCMSolver. Thanks in advance for any help you may provide.

John

make result.txt (132.1 KB)
cmake result.txt (6.2 KB)

2

Thanks for the traces. (Triple-backtick for formatting blocks of code, btw.) In the middle you’ve got the below. gau2grid wants numpy. Install that and you should be good to go.

[ 45%] Building CXX object CMakeFiles/int.dir/hrr_order_h0ff.cc.o
Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "/home/john/psi4pcmbuild/external/upstream/gau2grid/gau2grid_external-prefix/src/gau2grid_external/gau2grid/__init__.py", line 5, in <module>
    from . import RSH
  File "/home/john/psi4pcmbuild/external/upstream/gau2grid/gau2grid_external-prefix/src/gau2grid_external/gau2grid/RSH.py", line 6, in <module>
    import numpy as np
ImportError: No module named numpy
CMakeFiles/gg.dir/build.make:61: recipe for target 'gau2grid.h' failed
make[5]: *** [gau2grid.h] Error 1
3

I already had numpy installed, the problem was making sure psi4 found it during the build.

john@john-Precision-T5600:~$ conda install numpy
Solving environment: done

All requested packages already installed.

john@john-Precision-T5600:~$ conda update numpy
Solving environment: done

All requested packages already installed.

Everything worked fine with the following modification.

cmake -H. -B/home/john/psi4pcmbuild -DENABLE_PCMSolver=ON -DPYTHON_EXECUTABLE=“/home/john/anaconda3/bin/python3.6” -DPYTHON_LIBRARY=“/home/john/anaconda3/lib/python3.6” -DPYTHON_INCLUDE_DIR=“/home/john/anaconda3/include/python3.6m”

Thank you @loriab for the help!

John

4

In case it’s useful for further compiles, http://vergil.chemistry.gatech.edu/nu-psicode/install-v1.2rc2.html (select “source”) shows a way to compile psi4 from source but get dependencies from conda. (The psi4-path-advisor seeds your cmake cache with locations of conda deps.)