[package list]

pybind11

License information

The pybind11 package is distributed under a permissive BSD 3-clause license a copy of which can be found in the LICENSE file in the pybind11 GitHub repository.

After installing and loading the module, this information can also be found in $EBROOTPYBIND11/sahre/licenses/pybind11.

User-installable modules (and EasyConfigs)

Install with the EasyBuild-user module:

eb <easyconfig> -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider pybind11/<version>.

EasyConfig:

• EasyConfig pybind11-2.12.0-cpeAMD-24.03.eb, will build pybind11/2.12.0-cpeAMD-24.03

  This cpeAMD version is meant specifically for VeloxChem. Note that using the AMD compilers for Python packages is only for people who really understand compiler incompatibilities as precompiled Python packages and Python itself is usually compiled with the GNU compilers.

Technical documentation

The pybind11 package came in the software stack as an indirect dependency of VeloxChem.

• pybind11 on PiPy

• pybind11 on GitHub

  • GitHub releases

General remarks

The cpeAMD version was built specifically to install VeloxChem which performs better with the AMD compilers.

In general, it is not a good idea to use another compiler than the GNU compiler with Python as that is what Python itself is usually compiled with and what precompiled wheels are compiled with. Mixing compilers can create compatibility issues.

Moreover, in most cases it is much better to install Python in a container using tools provided on LUMI, as the small file problem impacts the performance of both Python for you as a user and the Lustre filesystem for all users of LUMI.

EasyBuild

• pybind11 in the EasyBuilders repository

Version 2.12.0 for cpeAMD in 24.03

• The EasyConfig is a LUST development.