Build process for version 3.0.2 fails with CMake errors

[samfux84]

Hi,

I am trying to build crest 3.0.2 with GCC 12.2.0 and CMake 3.27.7. I cannot get beyond the CMake step, as this already fails with an error message pointing to an issue with one of the dependencies:

CMake Error at config/modules/crest-utils.cmake:125 (add_library):
  add_library cannot create imported target "mctc-lib::mctc-lib" because
  another target with the same name already exists.
Call Stack (most recent call first):
  config/modules/Findmctc-lib.cmake:32 (crest_find_package)
  subprojects/tblite/CMakeLists.txt:47 (find_package)

Steps to reproduce:

• git clone https://github.com/crest-lab/crest.git
• cd crest
• git checkout tags/v3.0.2
• git submodule update --init--recursive
• cmake -B _build

Logs:

[sfux@eu-login-20 ~]$ module list

Currently Loaded Modules:
  1) stack/2024-06   2) gcc/12.2.0   3) openblas/0.3.24   4) cmake/3.27.7


[sfux@eu-login-20 ~]$ git clone https://github.com/crest-lab/crest.git
Cloning into 'crest'...
remote: Enumerating objects: 2342, done.
remote: Counting objects: 100% (1506/1506), done.
remote: Compressing objects: 100% (611/611), done.
remote: Total 2342 (delta 1171), reused 895 (delta 895), pack-reused 836 (from 1)
Receiving objects: 100% (2342/2342), 2.25 MiB | 14.95 MiB/s, done.
Resolving deltas: 100% (1572/1572), done.
[sfux@eu-login-20 ~]$ cd crest/
[sfux@eu-login-20 crest]$ git checkout tags/v3.0.2
Note: switching to 'tags/v3.0.2'.

You are in 'detached HEAD' state. You can look around, make experimental
changes and commit them, and you can discard any commits you make in this
state without impacting any branches by switching back to a branch.

If you want to create a new branch to retain commits you create, you may
do so (now or later) by using -c with the switch command. Example:

  git switch -c <new-branch-name>

Or undo this operation with:

  git switch -

Turn off this advice by setting config variable advice.detachedHead to false

HEAD is now at af7eb99 Printout change for automated builds
[sfux@eu-login-20 crest]$ git submodule update --init --recursive
Submodule 'subprojects/gfn0' (https://github.com/pprcht/gfn0.git) registered for path 'subprojects/gfn0'
Submodule 'subprojects/gfnff' (https://github.com/pprcht/gfnff.git) registered for path 'subprojects/gfnff'
Submodule 'subprojects/lwoniom' (https://github.com/crest-lab/lwoniom) registered for path 'subprojects/lwoniom'
Submodule 'subprojects/tblite' (https://github.com/pprcht/tblite.git) registered for path 'subprojects/tblite'
Submodule 'subprojects/test-drive' (https://github.com/fortran-lang/test-drive.git) registered for path 'subprojects/test-drive'
Submodule 'subprojects/toml-f' (https://github.com/toml-f/toml-f.git) registered for path 'subprojects/toml-f'
Cloning into '/cluster/home/sfux/crest/subprojects/gfn0'...
Cloning into '/cluster/home/sfux/crest/subprojects/gfnff'...
Cloning into '/cluster/home/sfux/crest/subprojects/lwoniom'...
Cloning into '/cluster/home/sfux/crest/subprojects/tblite'...
Cloning into '/cluster/home/sfux/crest/subprojects/test-drive'...
Cloning into '/cluster/home/sfux/crest/subprojects/toml-f'...
Submodule path 'subprojects/gfn0': checked out '584cec4b47da23bf3634ef0dd798a1639fcc5e47'
Submodule path 'subprojects/gfnff': checked out '42963235cba66f81575f17b2dba8be7acf2a440d'
Submodule path 'subprojects/lwoniom': checked out 'ab66c7ebc3066328a8fc313dc783aec9b773cad2'
Submodule 'subprojects/toml-f' (https://github.com/toml-f/toml-f) registered for path 'subprojects/lwoniom/subprojects/toml-f'
Cloning into '/cluster/home/sfux/crest/subprojects/lwoniom/subprojects/toml-f'...
Submodule path 'subprojects/lwoniom/subprojects/toml-f': checked out '59a62ce59ceb85ef3e8be3f733b32636c61a8f10'
Submodule path 'subprojects/tblite': checked out '4556e28f391573b3c80c94beb7c56313005d5269'
Submodule path 'subprojects/test-drive': checked out 'a78870c8028168a8270a853b8aa9ef922f198718'
Submodule path 'subprojects/toml-f': checked out '59a62ce59ceb85ef3e8be3f733b32636c61a8f10'
[sfux@eu-login-20 crest]$ cmake -B _build
-- The C compiler identification is GNU 12.2.0
-- The Fortran compiler identification is GNU 12.2.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/bin/gfortran - skipped
-- Setting build type to 'RelWithDebInfo' as none was specified.
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - not found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - found
-- Found BLAS: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-12.2.0/openblas-0.3.24-eiewhivju2io7doutnqmhj7rmisarv4b/lib/libopenblas.so
-- Looking for Fortran cheev
-- Looking for Fortran cheev - found
-- Found LAPACK: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-12.2.0/openblas-0.3.24-eiewhivju2io7doutnqmhj7rmisarv4b/lib/libopenblas.so;-lm;-ldl
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- OpenMP::OpenMP_Fortran is linking the following libraries:
-- /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/lib64/libgomp.so
-- /lib/x86_64-linux-gnu/libpthread.a
-- libopenblas was found as part of LAPACK
-- Include test-drive from subprojects/test-drive
-- Performing Test WITH_QP
-- Performing Test WITH_QP - Failed
-- Performing Test WITH_XDP
-- Performing Test WITH_XDP - Failed
-- Found test-drive: TRUE
-- Include toml-f from subprojects/toml-f
-- Found toml-f: TRUE
-- Include tblite from subprojects/tblite
-- Could NOT find mctc-lib (missing: mctc-lib_DIR)
-- Retrieving mctc-lib from https://github.com/grimme-lab/mctc-lib
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
CMake Error at config/modules/crest-utils.cmake:125 (add_library):
  add_library cannot create imported target "mctc-lib::mctc-lib" because
  another target with the same name already exists.
Call Stack (most recent call first):
  config/modules/Findmctc-lib.cmake:32 (crest_find_package)
  subprojects/tblite/CMakeLists.txt:47 (find_package)


CMake Error at config/modules/crest-utils.cmake:126 (target_link_libraries):
  target_link_libraries can not be used on an ALIAS target.
Call Stack (most recent call first):
  config/modules/Findmctc-lib.cmake:32 (crest_find_package)
  subprojects/tblite/CMakeLists.txt:47 (find_package)


-- Found mctc-lib: TRUE
-- dftd4: Find installed package
-- Retrieving dftd4 from https://github.com/dftd4/dftd4
-- mstore: Find installed package
-- Retrieving mstore from https://github.com/grimme-lab/mstore
-- multicharge: Find installed package
-- Retrieving multicharge from https://github.com/grimme-lab/multicharge
-- s-dftd3: Find installed package
-- Retrieving s-dftd3 from https://github.com/awvwgk/simple-dftd3
CMake Error at subprojects/tblite/config/cmake/tblite-utils.cmake:96 (add_library):
  add_library cannot create imported target "s-dftd3::s-dftd3" because
  another target with the same name already exists.
Call Stack (most recent call first):
  subprojects/tblite/config/cmake/Finds-dftd3.cmake:33 (tblite_find_package)
  subprojects/tblite/CMakeLists.txt:59 (find_package)


CMake Error at subprojects/tblite/config/cmake/tblite-utils.cmake:97 (target_link_libraries):
  target_link_libraries can not be used on an ALIAS target.
Call Stack (most recent call first):
  subprojects/tblite/config/cmake/Finds-dftd3.cmake:33 (tblite_find_package)
  subprojects/tblite/CMakeLists.txt:59 (find_package)


-- Found tblite: TRUE
-- Include gfnff from subprojects/gfnff
-- Found GFN-FF: TRUE
-- Include gfn0 from subprojects/gfn0
-- Found GFN0-xTB: TRUE
-- Include lwoniom from subprojects/lwoniom
-- Found toml-f: TRUE
-- Found lwONIOM: TRUE
-- Configuring incomplete, errors occurred!
[sfux@eu-login-20 crest]$

What am I doing wrong? Is this a known issue? Any help is appreciated.

Best regards

Sam

[pprcht]

Ok, two things worth trying: 1. Check out HEAD instead of the tag version; 2. Don't use the recursive git submodule checkout, just the regular one. See if these help.

[awvwgk]

mctc-lib from version 0.5.2 exports the mctc-lib::mctc-lib symbol as ALIAS and the finder does not need to create it. The finder needs to be updated of course accordingly, see #487. Please always pin dependencies to a specific version tag instead of using the latest git version.

Note to self: make v1 release of mctc-lib as we don't plan to break the API any time soon.

[samfux84]

@awvwgk : Thank you for proposing a fix that quickly. With the master branch, this fixes the issue. When trying to build version 3.0.2, then I still get a failure with CMake:

I was running

git submodule init
git submodule update

as described at https://crest-lab.github.io/crest-docs/page/installation/install_basic.html#option-3-compiling-from-source

Should these commands be omitted or not?

 The C compiler identification is GNU 12.2.0
 The Fortran compiler identification is GNU 12.2.0
 Detecting C compiler ABI info
 Detecting C compiler ABI info - done
 Check for working C compiler: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/bin/gcc -
 skipped
 Detecting C compile features
 Detecting C compile features - done
 Detecting Fortran compiler ABI info
 Detecting Fortran compiler ABI info - done
 Check for working Fortran compiler:
 /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/bin/gfortran - skipped
 Setting build type to 'RelWithDebInfo' as none was specified.
 Looking for Fortran sgemm
 Looking for Fortran sgemm - not found
 Performing Test CMAKE_HAVE_LIBC_PTHREAD
 Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
 Found Threads: TRUE
 Looking for Fortran sgemm
 Looking for Fortran sgemm - found
 Found BLAS: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-12.2.0/openblas-0.3.24-eiewhivju2io7doutnqmhj7rmisarv4b/lib/libopenblas.so
 Looking for Fortran cheev
 Looking for Fortran cheev - found
 Found LAPACK: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-12.2.0/openblas-0.3.24-eiewhivju2io7doutnqmhj7rmisarv4b/lib/libopenblas.so;-lm;-ldl

 Found OpenMP_C: -fopenmp (found version "4.5")
 Found OpenMP_Fortran: -fopenmp (found version "4.5")
 Found OpenMP: TRUE (found version "4.5")
 OpenMP::OpenMP_Fortran is linking the following libraries:
 /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/lib64/libgomp.so
 /lib/x86_64-linux-gnu/libpthread.a
 libopenblas was found as part of LAPACK
 Include test-drive from subprojects/test-drive
 Performing Test WITH_QP
 Performing Test WITH_QP - Failed
 Performing Test WITH_XDP
 Performing Test WITH_XDP - Failed
 Found test-drive: TRUE
 Include toml-f from subprojects/toml-f
 Found toml-f: TRUE
 Include tblite from subprojects/tblite
 Could NOT find mctc-lib (missing: mctc-lib_DIR)
 Retrieving mctc-lib from https://github.com/grimme-lab/mctc-lib
 Found OpenMP_C: -fopenmp (found version "4.5")
 Found OpenMP_Fortran: -fopenmp (found version "4.5")
 -- Found mctc-lib: TRUE
 dftd4: Find installed package
 Retrieving dftd4 from https://github.com/dftd4/dftd4
 mstore: Find installed package
 Retrieving mstore from https://github.com/grimme-lab/mstore
 multicharge: Find installed package
 Retrieving multicharge from https://github.com/grimme-lab/multicharge
 s-dftd3: Find installed package
 Retrieving s-dftd3 from https://github.com/awvwgk/simple-dftd3
 CMake Error at subprojects/tblite/config/cmake/tblite-utils.cmake:96 (add_library):
   add_library cannot create imported target "s-dftd3::s-dftd3" because
   another target with the same name already exists.
 Call Stack (most recent call first):
   subprojects/tblite/config/cmake/Finds-dftd3.cmake:33 (tblite_find_package)
   subprojects/tblite/CMakeLists.txt:59 (find_package)

 CMake Error at subprojects/tblite/config/cmake/tblite-utils.cmake:97 (target_link_libraries):
   target_link_libraries can not be used on an ALIAS target.
 Call Stack (most recent call first):
   subprojects/tblite/config/cmake/Finds-dftd3.cmake:33 (tblite_find_package)
   subprojects/tblite/CMakeLists.txt:59 (find_package)

 Found tblite: TRUE
 Include gfnff from subprojects/gfnff
 Found GFN-FF: TRUE
 Include gfn0 from subprojects/gfn0
 Found GFN0-xTB: TRUE
 Include lwoniom from subprojects/lwoniom
 Found toml-f: TRUE
 Found lwONIOM: TRUE
 Configuring incomplete, errors occurred!

I would prefer to build a release version, as I am installing the software on an HPC cluster from an university. I would like to create a module that the cluster users can load. And for the users it is easier to reference a particular software version in a publication than a git commit.

Again thank you for your help.

Best regards

Sam

[samfux84]

The CMake failures for version 3.0.2 are still happening. The patch only fixes the master branch

[pprcht]

Tags/versions point to a frozen snapshot of the code, so please pull from the latest HEAD branch while we package this fix into the next official release (#483).

[samfux84]

Got it.

Please also understand that we don't build from the HEAD branch, we only build releases.

I will then get back to our users that requested the installation of the software and inform them that the current release does not build and that we wait for the next release (that will hopefully build).

Thank you

[samfux84]

Just out of curiosity, for fixing the second error in the logs that I provided for version 3.0.2:

CMake Error at subprojects/tblite/config/cmake/tblite-utils.cmake:97 (target_link_libraries):
   target_link_libraries can not be used on an ALIAS target.
 Call Stack (most recent call first):
   subprojects/tblite/config/cmake/Finds-dftd3.cmake:33 (tblite_find_package)
   subprojects/tblite/CMakeLists.txt:59 (find_package)

Would I need to use a similar patch as you created for crest-utils.cmake ?

--- crest/subprojects/tblite/config/cmake/tblite-utils.cmake    2026-06-17 15:44:10.000000000 +0200
+++ crest/subprojects/tblite/config/cmake/tblite-utils.cmake    2026-06-17 15:46:20.000000000 +0200
@@ -71,8 +71,10 @@
           "${${_pkg_uc}_BINARY_DIR}"
         )

-        add_library("${package}::${package}" INTERFACE IMPORTED)
-        target_link_libraries("${package}::${package}" INTERFACE "${package}")
+       if(NOT TARGET "${package}::${package}")
+          add_library("${package}::${package}" INTERFACE IMPORTED)
+          target_link_libraries("${package}::${package}" INTERFACE "${package}")
+       endif()

         # We need the module directory in the subproject before we finish the configure stage
         if(NOT EXISTS "${${_pkg_uc}_BINARY_DIR}/include")
@@ -93,8 +95,10 @@
       )
       FetchContent_MakeAvailable("${_pkg_lc}")

-      add_library("${package}::${package}" INTERFACE IMPORTED)
-      target_link_libraries("${package}::${package}" INTERFACE "${package}")
+      if(NOT TARGET "${package}::${package}")
+        add_library("${package}::${package}" INTERFACE IMPORTED)
+        target_link_libraries("${package}::${package}" INTERFACE "${package}")
+      endif()

       # We need the module directory in the subproject before we finish the configure stage
       FetchContent_GetProperties("${_pkg_lc}" BINARY_DIR "${_pkg_uc}_BINARY_DIR")

When applying your patch and a similar one for tblite-utils.cmake, then CMake runs through without errors:

[sfux@eu-login-33 sfux]$ module list

Currently Loaded Modules:
  1) gcc/12.2.0   2) stack/2024-06   3) cmake/3.27.7   4) openblas/0.3.24



[sfux@eu-login-33 sfux]$ git clone --branch v3.0.2 https://github.com/crest-lab/crest.git
Cloning into 'crest'...
remote: Enumerating objects: 2347, done.
remote: Counting objects: 100% (1528/1528), done.
remote: Compressing objects: 100% (619/619), done.
remote: Total 2347 (delta 1184), reused 909 (delta 909), pack-reused 819 (from 1)
Receiving objects: 100% (2347/2347), 2.25 MiB | 10.57 MiB/s, done.
Resolving deltas: 100% (1574/1574), done.
Note: switching to 'af7eb9927e2b36e24b14055f9eba3bea5be0014e'.

You are in 'detached HEAD' state. You can look around, make experimental
changes and commit them, and you can discard any commits you make in this
state without impacting any branches by switching back to a branch.

If you want to create a new branch to retain commits you create, you may
do so (now or later) by using -c with the switch command. Example:

  git switch -c <new-branch-name>

Or undo this operation with:

  git switch -

Turn off this advice by setting config variable advice.detachedHead to false

[sfux@eu-login-33 sfux]$ cd crest && git submodule update --init
Submodule 'subprojects/gfn0' (https://github.com/pprcht/gfn0.git) registered for path 'subprojects/gfn0'
Submodule 'subprojects/gfnff' (https://github.com/pprcht/gfnff.git) registered for path 'subprojects/gfnff'
Submodule 'subprojects/lwoniom' (https://github.com/crest-lab/lwoniom) registered for path 'subprojects/lwoniom'
Submodule 'subprojects/tblite' (https://github.com/pprcht/tblite.git) registered for path 'subprojects/tblite'
Submodule 'subprojects/test-drive' (https://github.com/fortran-lang/test-drive.git) registered for path 'subprojects/test-drive'
Submodule 'subprojects/toml-f' (https://github.com/toml-f/toml-f.git) registered for path 'subprojects/toml-f'
Cloning into '/cluster/scratch/sfux/crest/subprojects/gfn0'...
Cloning into '/cluster/scratch/sfux/crest/subprojects/gfnff'...
Cloning into '/cluster/scratch/sfux/crest/subprojects/lwoniom'...
Cloning into '/cluster/scratch/sfux/crest/subprojects/tblite'...
Cloning into '/cluster/scratch/sfux/crest/subprojects/test-drive'...
Cloning into '/cluster/scratch/sfux/crest/subprojects/toml-f'...
Submodule path 'subprojects/gfn0': checked out '584cec4b47da23bf3634ef0dd798a1639fcc5e47'
Submodule path 'subprojects/gfnff': checked out '42963235cba66f81575f17b2dba8be7acf2a440d'
Submodule path 'subprojects/lwoniom': checked out 'ab66c7ebc3066328a8fc313dc783aec9b773cad2'
Submodule path 'subprojects/tblite': checked out '4556e28f391573b3c80c94beb7c56313005d5269'
Submodule path 'subprojects/test-drive': checked out 'a78870c8028168a8270a853b8aa9ef922f198718'
Submodule path 'subprojects/toml-f': checked out '59a62ce59ceb85ef3e8be3f733b32636c61a8f10'
[sfux@eu-login-33 crest]$ patch -p1 < ../fix_cmake.patch
patching file config/modules/crest-utils.cmake
patching file subprojects/tblite/config/cmake/tblite-utils.cmake
[sfux@eu-login-33 crest]$ cmake -B _build
-- The C compiler identification is GNU 12.2.0
-- The Fortran compiler identification is GNU 12.2.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/bin/gfortran - skipped
-- Setting build type to 'RelWithDebInfo' as none was specified.
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - not found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - found
-- Found BLAS: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-12.2.0/openblas-0.3.24-eiewhivju2io7doutnqmhj7rmisarv4b/lib/libopenblas.so
-- Looking for Fortran cheev
-- Looking for Fortran cheev - found
-- Found LAPACK: /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-12.2.0/openblas-0.3.24-eiewhivju2io7doutnqmhj7rmisarv4b/lib/libopenblas.so;-lm;-ldl
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- OpenMP::OpenMP_Fortran is linking the following libraries:
-- /cluster/software/stacks/2024-06/spack/opt/spack/linux-ubuntu22.04-x86_64_v3/gcc-11.4.0/gcc-12.2.0-bj2twcnwcownogkldo6ndfylxx5sqpbn/lib64/libgomp.so
-- /lib/x86_64-linux-gnu/libpthread.a
-- libopenblas was found as part of LAPACK
-- Include test-drive from subprojects/test-drive
-- Performing Test WITH_QP
-- Performing Test WITH_QP - Failed
-- Performing Test WITH_XDP
-- Performing Test WITH_XDP - Failed
-- Found test-drive: TRUE
-- Include toml-f from subprojects/toml-f
-- Found toml-f: TRUE
-- Include tblite from subprojects/tblite
-- Could NOT find mctc-lib (missing: mctc-lib_DIR)
-- Retrieving mctc-lib from https://github.com/grimme-lab/mctc-lib
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found mctc-lib: TRUE
-- dftd4: Find installed package
-- Retrieving dftd4 from https://github.com/dftd4/dftd4
-- mstore: Find installed package
-- Retrieving mstore from https://github.com/grimme-lab/mstore
-- multicharge: Find installed package
-- Retrieving multicharge from https://github.com/grimme-lab/multicharge
-- s-dftd3: Find installed package
-- Retrieving s-dftd3 from https://github.com/awvwgk/simple-dftd3
-- Found tblite: TRUE
-- Include gfnff from subprojects/gfnff
-- Found GFN-FF: TRUE
-- Include gfn0 from subprojects/gfn0
-- Found GFN0-xTB: TRUE
-- Include lwoniom from subprojects/lwoniom
-- Found toml-f: TRUE
-- Found lwONIOM: TRUE
-- Configuring done (45.1s)
-- Generating done (4.8s)
-- Build files have been written to: /cluster/scratch/sfux/crest/_build
[sfux@eu-login-33 crest]$

If this fix is correct and not breaking anything else, then I would apply the patch to the v3.0.2 version and try to build it on our cluster.

Thank you again for your help.

[samfux84]

Just a final note: I have applied both patches to the source code of version 3.0.2 and compiled the software afterwards. It compiled successfully and the testsuite ran without any failure.

Best regards

Sam