[Debichem-devel] Bug#827769: psi4: FTBFS in Ubuntu

[Graham Inggs]

Source: psi4
Version: 1:1.0~rc-1
Severity: wishlist
Tags: patch

Hi Maintainer

Since 1:1.0~rc-1, psi4 has FTBFS on all architectures in Ubuntu.
I found the following difference in the build logs.

Debian:
-- Found CHEMPS2: /usr/lib/x86_64-linux-gnu/libchemps2.so
-- Looking for MKL_Free_Buffers
-- Looking for MKL_Free_Buffers - not found
-- Looking for include file mm_malloc.h
-- Looking for include file mm_malloc.h - found
-- Documentation targets available: sphinxman (html), sphinxmini
(quick html), sphinxpdf (LaTeX --> PDF)

Ubuntu:
-- Found CHEMPS2: /usr/lib/x86_64-linux-gnu/libchemps2.so
-- Looking for MKL_Free_Buffers
-- Looking for MKL_Free_Buffers - not found
-- Looking for include file mm_malloc.h
-- Looking for include file mm_malloc.h - found
-- DKH in LibMints ENABLED
-- GDMA is ENABLED
-- PCMSolver not found. The pre-packaged version will be built.
CMake Error at /usr/share/cmake-3.5/Modules/ExternalProject.cmake:1757
(message):
  error: could not find git for clone of interface_pcmsolver
Call Stack (most recent call first):
  /usr/share/cmake-3.5/Modules/ExternalProject.cmake:2459
(_ep_add_download_command)
  cmake/ConfigPCMSolver.cmake:61 (ExternalProject_Add)
  CMakeLists.txt:253 (include)

This corresponds with the following lines in CMakeLists.txt:
include(CMakeDependentOption)
CMAKE_DEPENDENT_OPTION(
       ENABLE_DKH            "Enable DKH in libmints"                      ON
                             "CMAKE_Fortran_COMPILER"                      OFF)
CMAKE_DEPENDENT_OPTION(
       ENABLE_PCMSOLVER      "Enable PCMSolver library"                    ON
                             "CMAKE_Fortran_COMPILER"                      OFF)
CMAKE_DEPENDENT_OPTION(
       ENABLE_LIBERD         "Enable use of LibERD instead of LibInts"     OFF
                             "CMAKE_Fortran_COMPILER"                      OFF)
CMAKE_DEPENDENT_OPTION(
       ENABLE_GDMA           "Enable use of Stone's GDMA multipole code"   ON
                             "CMAKE_Fortran_COMPILER"                      OFF)
option(ENABLE_AMBIT          "Enable Ambit interface"                      OFF)

For some reason, the build in Ubuntu is automatically enabling DKH,
PCMSOLVER and GDMA.
I was able to get the build to succeed with the following patch:

--- a/rules
+++ b/rules
@@ -19,6 +19,9 @@
     dh_auto_configure --builddirectory=builddir --  \
         -DCMAKE_BUILD_TYPE=RelWithDebInfo    \
         -DENABLE_CHEMPS2=1            \
+        -DENABLE_DKH=0                \
+        -DENABLE_PCMSOLVER=0            \
+        -DENABLE_GDMA=0                \
         -DEXPLICIT_LIBS="-lint -lderiv"        \
         -DCHEMPS2_ROOT=/usr

Regards
Graham