balston

According to the install documentation LAMMPS now suggests using cmake to build instead of system tailored Makefiles. Previous builds we have done used the tailored Makefile method. I'm going to...

So we are building LAMMPS 29th September 2021 Update 2. Source downloadable from: ``` https://github.com/lammps/lammps/archive/refs/tags/stable_29Sep2021_update2.tar.gz ``` We need two new build scripts: ``` lammps-29Sep21_2-basic_install lammps-29Sep21_2-gpu_install ``` I'm making first versions...

First attempt at build script ready. Running as _ccspapp_: ``` cd /shared/ucl/apps/build_scripts ./lammps-29Sep21_2-basic_install 2>&1 | tee ~/Software/LAMMPS/lammps-29Sep21_2-basic_install.log-19012022-1 ```

First attempt failed: ``` CMake Error at /lustre/shared/ucl/apps/cmake/3.21.1/gnu-4.9.2/share/cmake-3.21/Modules/FindPackageHandleStandardArgs.cmake:230 (message): Could NOT find Python (missing: Python_INCLUDE_DIRS Python_LIBRARIES Development Development.Module Development.Embed) Call Stack (most recent call first): /lustre/shared/ucl/apps/cmake/3.21.1/gnu-4.9.2/share/cmake-3.21/Modules/FindPackageHandleStandardArgs.cmake:594 (_FPHSA_FAILURE_MESSAGE) /lustre/shared/ucl/apps/cmake/3.21.1/gnu-4.9.2/share/cmake-3.21/Modules/FindPython.cmake:556 (find_package_handle_standard_args) Modules/Packages/PYTHON.cmake:6...

This time it has passed the configuration stage and is compiling stuff.

Build finished with no obvious errors but I will need to check the build log carefully.

Added in building shared libraries as this isn't the default and is needed for Plugin loading.

Build has finished and the shared library has been built.

I've now also added an option to build LAMMPS unit tests. Run it like this: ``` BUILD_UNIT_TESTS=yes ./lammps-29Sep21_2-basic_install 2>&1 | tee ~/Software/LAMMPS/lammps-29Sep21_2-basic_install.log-24012022-1 ```

Updating the GPU build script with the updates from _lammps-29Sep21_2-basic_install_ with the GPU stuff added.