Use cmake-build-extention #174

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1. alexvakimov commented on Mar 8, 2023

   

   alexvakimov

   on Mar 8, 2023

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   Thank you, Tyson @twhitehead . We'll consider such a thing. If you have any recipes for building/installing Libra package on your cluster, and you think this would be useful to other users, we'd appreciate if you could share them here or via a pull-request to one of the README.md files
2. twhitehead commented on Mar 8, 2023

   

   twhitehead

   on Mar 8, 2023

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   @alexvakimov thanks for you kind response. It isn't actually too bad to build on any of the Compute Canada (now Digital Research Alliance of Canada) clusters. Here are the directions (updated 2024-07-04 to uses the older environment, python 3.7, and clean up the CMAKE_MODULE_PATH bit).

   1. Load the modules for the dependencies

   $ module load StdEnv/2020
   $ module load gcc python/3.7 boost/1.80.0 libint eigen
   

   2. Create a new virtualenv in install libra into and update pip

   $ virtualenv libra
   $ source libra/bin/activate
   $ pip install --no-index --upgrade 'pip < 21.0'
   

   3. Get a copy of the libra-code repo

   $ cd libra
   $ git clone https://github.com/Quantum-Dynamics-Hub/libra-code.git
   $ cd libra-code
   

   4. Update CMakeLists.txt to use

   FIND_PACKAGE(Boost REQUIRED)
   

   FIND_PACKAGE(Libint2 REQUIRED COMPONENTS shared gss impure_sh onebody_d0_l6 g12_d0_l4
   g12_d1_l4 eri_c4_d0_l5 eri_c4_d1_l4)
   

   5. Build libra-code

   $ mkdir build
   $ cd build
   $ cmake -D
   CMAKE_MODULE_PATH=$EBROOTLIBINT/lib/cmake/libint2 \
         -D PYTHON_LIBRARY=$EBROOTPYTHON/lib/libpython3.7m.so \
         -D PYTHON_INCLUDE_DIR=$EBROOTPYTHON/include/python3.7m ..
   $ make -j 8
   

   6. To use you need to set PYTHONPATH (DO NOT SET LD_LIBRARY_PATH!)

   $ export PYTHONPATH=$(pwd)/src:$PYTHONPATH
   

   👍React with 👍1Reacted by alexvakimov
3. alexvakimov commented on Mar 9, 2023

   

   alexvakimov

   on Mar 9, 2023

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   Thank you, Tyson, @twhitehead for such nice instructions. We shall try that out. I just wonder what kind of problems did you run when you were setting the LD_LIBRARY_PATH to point to the built binaries?
4. twhitehead commented on Mar 10, 2023

   

   twhitehead

   on Mar 10, 2023

   Last edited by twhitehead

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   We run a mix of glibc versions. All our binaries are compiled with RPATHs so they can find their libraries (our compilers are actually all wrapped to insert PPATHs to libraries). Setting LD_LIBRARY_PATH generally breaks stuff as it overrides the RPATHs, causing program to suck in libraries that have conflicting base library requirements.

   In your case, there is just the liblibra_core.so in that directory, so it is extremely unlikely it would cause any issues. Unfortunately there are lots of cases this is not the case and documentation tells our users to set LD_LIBRARY_PATH.

   So we try and get them to not set it unless they really need to, in which case we would look at either creating a wrapper that just sets it for that executable or, sometimes a wrapper won't work as it is inherited by any processes that process starts, even use patchelf to insert the required path as an RPATH.