From 7f0c8baecf9d4c40b6439d365ac276295ff13e7a Mon Sep 17 00:00:00 2001 From: maaahad Date: Thu, 28 May 2020 12:36:30 +0200 Subject: [PATCH] top level script gromacs_docker_builds.py renamed to generate_specifications_file.py --- README.md | 6 +++--- generate_specifications_file.py | 2 +- scripts/gmx_chooser.py | 2 +- scripts/wrapper.py | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 4948cfe..e648d80 100644 --- a/README.md +++ b/README.md @@ -3,9 +3,9 @@ HPCCM recipes for GROMACS build and installation ## Generating Container Specification File - $ ./gromacs_docker_builds.py -h/--help + $ ./generate_specifications_file.py -h/--help - gromacs_docker_builds.py [-h] [--format {docker,singularity}] + generate_specifications_file.py [-h] [--format {docker,singularity}] [--gromacs {2020.1,2020.2}] [--fftw {3.3.7,3.3.8}] [--cmake {3.14.7,3.15.7,3.16.6,3.17.1}] @@ -16,7 +16,7 @@ HPCCM recipes for GROMACS build and installation [--engines simd=avx_512f|avx2|avx|sse2:rdtscp=on|off [simd=avx_512f|avx2|avx|sse2:rdtscp=on|off ...]] ##### Sample command to Generate Container Specification File for Docker: - ./gromacs_docker_builds.py --format docker --gromacs 2020.1 --ubuntu 18.04 --gcc 9 --cmake 3.17.1 --engines simd=sse2:rdtscp=off simd=sse2:rdtscp=on --openmpi 3.0.0 --regtest --fftw 3.3.7> Dockerfile + ./generate_specifications_file.py --format docker --gromacs 2020.1 --ubuntu 18.04 --gcc 9 --cmake 3.17.1 --engines simd=sse2:rdtscp=off simd=sse2:rdtscp=on --openmpi 3.0.0 --regtest --fftw 3.3.7> Dockerfile ##### Choosing `SIMD` and `RDTSCP` instruction for `GROMACS` build using the option `--engines` : ###### Value format: diff --git a/generate_specifications_file.py b/generate_specifications_file.py index 6aadbac..de00aad 100755 --- a/generate_specifications_file.py +++ b/generate_specifications_file.py @@ -5,7 +5,7 @@ * Muhammed Ahad Usage: - $ python3 gromacs_docker_builds.py -h/--help + $ python3 generate_specifications_file.py -h/--help ''' import hpccm diff --git a/scripts/gmx_chooser.py b/scripts/gmx_chooser.py index b55142d..7526b1e 100644 --- a/scripts/gmx_chooser.py +++ b/scripts/gmx_chooser.py @@ -5,7 +5,7 @@ * Muhammed Ahad Usage: - $ python3 gromacs_docker_builds.py -h/--help + $ python3 generate_specifications_file.py -h/--help ''' import sys diff --git a/scripts/wrapper.py b/scripts/wrapper.py index 27391ff..58ede7f 100644 --- a/scripts/wrapper.py +++ b/scripts/wrapper.py @@ -5,7 +5,7 @@ * Muhammed Ahad Usage: - $ python3 gromacs_docker_builds.py -h/--help + $ python3 generate_specifications_file.py -h/--help ''' import sys