Data reproducibility

In every commit, the CI scheme of pyMBE checks that all unit_tests run properly. For PR with significant changes in the API of pyMBE, one can check that the module runs the samples correctly and still reproduces the data from our publication [^1] running locally:

make functional_tests

These tests are ran biweekly at 6:20 AM to avoid rush hours: cron schedule 20 6 5,20 * *

[^1]: Beyer, D., Torres, P. B., Pineda, S. P., Narambuena, C. F., Grad, J.-N., Košovan, P., & Blanco, P. M. (2024). pyMBE: the Python-based Molecule Builder for ESPResSo. arXiv preprint arXiv:2401.14954.