Kwant version 1.5.0

[AdroitErudite]

I would like to request the most recent version of the Kwant python package for the current intel 2022 toolchain. The older Kwant 1.4.1 easybuild configuration is at https://github.com/easybuilders/easybuild-easyconfigs/tree/develop/easybuild/easyconfigs/k/kwant, but 1.5.0 requires newer libraries (matplotlib 3.9.1, mpmath 1.3.0, sympy 1.13.0, tinyarray 1.2.4, qsymm 1.4.0).

Kwant also specifically needs the "mpiseq" version of MUMPS. The 'metis-seq' easybuild configuration for MUMPS-5.5.1 does not exist for intel yet.

I calculated the checksums of the required packages for the current version of Python 3.9.6 package files that I believe the CCR should use and made a mock up for a kwant-1.5.0-intel-2022.00-Python-3.9.6.eb file:

easyblock = 'PythonBundle'

name = 'kwant'
version = '1.5.0'
versionsuffix = '-Python-%(pyver)s'

homepage = 'https://kwant-project.org/'
description = """Kwant is a free (open source), powerful, and easy to use Python package for 
 numerical calculations on tight-binding models with a strong focus on quantum transport."""

toolchain = {'name': 'intel', 'version': '2022.00'}

dependencies = [
    ('MUMPS', '5.5.1', '-metis-seq'),  # kwant supports only the "mpiseq" version of MUMPS
    ('Python', '3.9.6'),
    ('matplotlib', '3.9.1', versionsuffix),
]

use_pip = True

exts_list = [
    ('mpmath', '1.3.0', {
        'checksums': ['a0b2b9fe80bbcd81a6647ff13108738cfb482d481d826cc0e02f5b35e5c88d2c'],
    }),
    ('sympy', '1.13.0', {
        'checksums': ['6b0b32a4673fb91bd3cac3b55406c8e01d53ae22780be467301cc452f6680c92'],
    }),
    ('tinyarray', '1.2.4', {
        'checksums': ['77fc5e19963180bcb55f0bb07ca0e06141f51fb897157a7abfc2c44ef818b640'],
    }),
    ('qsymm', '1.4.0', {
        'checksums': ['69ca0b66ac96c5f6df7297f35830cde28709fb7275b2b49423b56b0939cca849'],
    }),
    (name, version, {
        'checksums': [
            '9859451d0e20364ce30777a5dd7ecb7a06956822612935a408ed4d81e5c8321b'], # kwant-1.5.0.tar.gz
    }),
]

sanity_check_commands = ["python3 -c 'import kwant; kwant.test()'"]

moduleclass = 'phys'

Only other noteworthy mention is that newest versions of numpy seem to break the kwant installation. I used numpy==1.26.4 for my personal installation.

[dsajdak]

@AdroitErudite if a dependency required for your software doesn't exist yet, I would recommend trying to use the foss/2021b toolchain rather than the intel one.

[AdroitErudite]

This would require the sequential single core version of MUMPS but it appears only as the standard version in the easybuild configs. So the alternative toolchains also have similar missing dependencies.