coordination-environment crystallography high-throughput site-analysis solid-state

Engineering

band-structure computational-materials-science density-functional-theory density-of-states electronic-structure forschungszentrum-juelich high-throughput judft materials-informatics parsing toolkit utility visualization

ab-initio aiida all-electron band-structure coherent-potential-approximation computational-materials-science condensed-matter-physics defects density-functional-theory electronic-structure forschungszentrum-juelich full-potential greens-functions high-throughput judft kkr magnetism multiple-scattering superconductivity workflow

automation dft high-throughput materials-science vasp

ab-initio aiida all-electron band-structure computational-materials-science condensed-matter-physics density-functional-theory electronic-structure forschungszentrum-juelich full-potential high-throughput judft kohn-sham magnetism plane-wave spintronics workflow

automation data-processing high-throughput python3 robot staging-algorithm workflow-engine

electrophysiology herg herg-channel-kinetics high-throughput ion-channels modeling patch-clamp temperature-dependence voltage-clamp

chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow

bioinformatics cli command-line-interface fair high-throughput library pipeline python reproducible-research rna-seq sequencing snakemake transcriptomics workflow

automated-analysis diffractograms high-throughput machine-learning powder xrd

aiida computational-materials-science computational-science data-science density-functional-theory dft forschungszentrum-juelich high-throughput judft materials-informatics materials-science pandas provenance toolkit utility workflow

atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics

bioinformatics conda docker fair high-throughput pipeline reproducible-research rna-seq singularity snakemake transcriptomics workflow

bioinformatics conda high-throughput reproducibility reproducible-research reproducible-science rna-seq rnaseq rnaseq-pipeline salmon-deseq2 sciworkflows singularity snakemake snakemake-workflow transcriptomics

calcium-fluoride high-throughput patch-clamp voltage-clamp

artefacts electrophysiology herg high-throughput ion-channel-kinetics modeling patch-clamp variability voltage-clamp

computations high-throughput materials-science