Add TOML configuration file

[mimischi]

Changes made in this pull request:

• Benchmarks can now be generated from a config file (TOML format).
• Add new --config option to mdbenchmark generate.

Currently builds upon #155 to ease the development.

Example TOML

# Name of TPR file
input = "md.tpr"

# Optional name of the job
# [defaults to filename of input]
job_name = "bench"

# MD engine(s) to benchmark
modules = ["gromacs/2018.8"]

# Skip validation of MD engine
# [default: skip_validation=false]
skip_validation = false

# Number of nodes to scale benchmarks on
# [default: min_nodes=1, max_nodes=5]
min_nodes = 1
max_nodes = 5

# Run time of each benchmark
# [default: time=15]
time = 15

# Name of the job template
host = "draco"

# Create benchmarks for CPUs and or GPUs?
# cpu=true & gpu=false: Generate benchmarks for CPU-only runs
# cpu=false & gpu=true: Generate benchmarks for mixed CPU-GPU runs
# cpu=true & gpu=true: Generate benchmarks for a) CPU-only and b) mixed CPU-GPU runs
# [default: cpu=true, gpu=false]
cpu = true
gpu = false

#########################################################
## Skip prompts and generate benchmarks without questions
## This WILL write to your file system.
#########################################################
skip_prompts = true

PR Checklist

• Added changelog fragment in ./changelog/ (more information)?
• Added unit tests.
• Added example TOML to documentation and README.rst.
• Rebase onto develop, as soon as Add Poetry #155 was merged.
• Issue raised/referenced?

[kain88-de]

Maybe you can add the example configuration to the repository, or documentation