From cd2f83b508b2c898d4f8d8ae5a991aa9974c7677 Mon Sep 17 00:00:00 2001 From: Lars Veldscholte Date: Tue, 14 Jul 2020 02:37:01 +0200 Subject: [PATCH] Update readme Add motivation and license --- README.md | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/README.md b/README.md index 9244d20..b835b0f 100644 --- a/README.md +++ b/README.md @@ -13,6 +13,21 @@ simulations for all (combinations of) parameters in a standard way, in a serial The name comes from the working title of the project: "Solvent Partitioning in Vapour-Hydrated Brushes". +## Motivation +SPiVHB was developed with the idea that the LAMMPS input file for a system should not be modified for running the system +with different parameters. Instead, these parameters can be fed to LAMMPS using variables. However, the list of +variables often grows long, and feeding them as CLI arguments becomes tiresome. Moreover, oftentimes one wants to run a +'parameter sweep' consisting of a range of simulations with different (combinations) of some of these parameters. + +SPiVHB streamlines this by: + +- Allowing the user to configure these parameters in a `settings.ini` file +- Handling creating of subdirectories for each simulation, containing all relevant info +- Spawning a simulation for every combination of parameters in a sweep + +Using SPiVHB, a large parameter sweep can be started using just one command, with the wrapper handling submission of +SLURM jobs and subdirectory creation, keeping a clean and organised directory structure. + ## Installation Simply clone the repository using Git: @@ -22,6 +37,7 @@ foo@bar:~$ git clone https://github.com/Compizfox/SPiVHB.git or download a release and extract it. The Git approach has the advantage that updating is as easy as `git pull`. +### Dependencies SPiVHB requires at least Python 3.6. No further setup is needed (apart from the usual LAMMPS setup, obviously); SPiVHB does not depend on any Python libraries outside the Standard Library. @@ -97,3 +113,6 @@ A `Simulation` creates a subdirectory and runs LAMMPS in a subprocess with the a Shown below is a diagram illustrating the execution flow: ![Flow diagram](diagram.svg) + +## License +This project is free software licensed under the GPL. See [LICENSE](LICENSE) for details.