Add full test dataset

[sarata00]

Test data for nf-core/moleculardynamics

Adds test data for the moleculardynamics branch, used by the pipeline's test and test_full profiles.

Files

• testdata/experimental_structures/1AKI.pdb: hen egg-white lysozyme (PDB 1AKI, 129 residues, single chain). Unmodified from RCSB.
• testdata/mdps/{em,nvt,npt,md}.mdp: GROMACS parameter files for the full test (EM, 20 ps NVT, 20 ps NPT, 50 ps production).
• testdata/mdps/{em,nvt,npt,md}_test.mdp: the same physics with shorter runs for CI (EM, 1 ps NVT, 1 ps NPT, 2 ps production).
• testdata/samplesheet/v1.0/samplesheet_test.csv: minimal samplesheet (-profile test).
• testdata/samplesheet/v1.0/samplesheet_test_full.csv: full-size samplesheet (-profile test_full).
• README.md: describes the dataset.

Testing

The whole pipeline completes with samplesheet_test.csv in about 1.5 min on 4 CPUs using GROMACS 2022 (quay.io/biocontainers/gromacs:2022).

Related

• Pipeline: https://github.com/nf-core/moleculardynamics

[sarata00]

Used by nf-core/moleculardynamics#3