easybuild-easyblocks

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add support for CP2K QM/MM in GROMACS easyblock

4

This PR implements building GROMACS with CP2K QM/MM enabled. As such a version of GROMACS needs to be compiled statically, which doesn't generate any libraries, the sanity_check needs to be...

ostueker

opencv easyblock makes tests in jsc-zen2 to fail

2

Tests in jsc-zen2 inject a custom optarch `{'Intel': 'march=core-avx2'}` that is currently not supported by the easyblock of OpenCV. > == 2022-07-05 16:12:25,158 build_log.py:169 ERROR EasyBuild crashed with an error...

lexming

Using `--sanity-check-only` on something that was installed with the `PythonPackage` (or `PythonBundle`, or a derivative) easyblock fails with: ``` == FAILED: Installation ended unsuccessfully (build directory: /tmp/easybuild_build/pygmo/2.16.1/foss-2020b): build failed (first...

boegel

Bundle easyblock ignores make_module_req_guess() from components

1

This applies to FlexiBLAS, where CPATH isn't correct since it was converted to a Bundle: https://github.com/easybuilders/easybuild-easyblocks/blob/d4179f0f01d8e6253489b6b7def7b033d921a62b/easybuild/easyblocks/f/flexiblas.py#L232 an alternative to FlexiBLAS is to use an extension for LAPACKe.

bartoldeman

This code from pythonpackage,.py looks wrong: ``` def make_module_extra(self, *args, **kwargs): """Add install path to PYTHONPATH""" txt = '' # update $EBPYTHONPREFIXES rather than $PYTHONPATH # if this Python package...

akesandgren

imkl pkgconfig files don't work (but can be fixed!)

2

The `pkgconfig/*.pc` files created by the `imkl` module reference the `$MKLROOT` environment variable which is not usable within `*.pc` files. The solution I adopted was to add a line `MKLROOT=${prefix}`...

SimonPinches

fix extension filter for Perl packages

7

(created using `eb --new-pr`) The `perldoc` command we were using doesn't verify that all required dependenices of a Perl module are also available. This should not get merged straight away,...

boegel

clang easyblock should set CLANG_VENDOR to EasyBuild

2

clang easyblock should set CLANG_VENDOR to EasyBuild just like Ubuntu sets it to Ubuntu

akesandgren

Enhance PythonPackage to take into account PYTHONPATH changes in setuptools >= 49.0.0

3

.egg paths are not taken into account, therefore during the sanity stage of EasyBuild, importing the installed module will fail. See https://github.com/pypa/setuptools/blob/d9a3b57cfabcae25539b5118977b2f6ef78d641b/changelog.d/2165.breaking.rst

teojgo

add fix_shebang to install_step of PythonPackage easyblock so that we can fix shebangs when installing extensions

1

…nstalling extensions

mboisson