mirror of https://github.com/openmm/openmm synced 2026-06-03 06:39:48 +09:00

Files

Peter Eastman 1dac981a63 Use PocketFFT (#3667 )

* Use PocketFFT instead of FFTW

* Minor cleanup

* Use PocketFFT instead of fftpack for reference platform

* Remove FFTW as a dependency

* Converted a test case to use PocketFFT

* Fixed an incorrect comment

2022-06-30 12:54:28 -07:00

manifests

Changed source install manifest to allow us to pick from source distro or compiled (install/) output.

2015-07-13 20:36:19 -04:00

scripts

Use PocketFFT (#3667 )

2022-06-30 12:54:28 -07:00

install.sh

Top level Python module is now "openmm" (#3000 )

2021-02-01 09:40:37 -08:00

README.md

Update README and packaging scripts.

2017-05-12 15:59:24 -04:00

README.md

Packaging OpenMM into ZIP installers

Set your environment variable TAG to the git tag for the release:

# OpenMM 7.1.1
export TAG="c1a64aa"

Source

Start the docker container:

docker run -i -t --rm -e TAG -v `pwd`:/io jchodera/omnia-build-box:cuda80-amd30-clang38 bash

Patch the docker container for missing LaTeX files:

tlmgr install fncychap tabulary capt-of eqparbox environ trimspaces

Build the installer inside the docker container:

# Clone the OpenMM beta or release candidate tag $TAG
git clone https://github.com/pandegroup/openmm.git
cd openmm; git checkout $TAG; cd ..
# Build and package
source openmm/devtools/packaging/scripts/source/prepare.sh       
source openmm/devtools/packaging/scripts/source/build.sh
source openmm/devtools/packaging/scripts/source/package.sh
# Recover the packages to host directory
cp packaging/compressed/* /io

Linux

Start the docker container:

docker run -i -t --rm -e TAG -v `pwd`:/io jchodera/omnia-build-box:cuda80-amd30-clang38 bash

Patch the docker container for missing LaTeX files:

tlmgr install fncychap tabulary capt-of eqparbox environ trimspaces

Build the installer inside the docker container:

# Clone the OpenMM beta or release candidate tag $TAG
git clone https://github.com/pandegroup/openmm.git
cd openmm; git checkout $TAG; cd ..
# Build and package
source openmm/devtools/packaging/scripts/linux/prepare.sh
source openmm/devtools/packaging/scripts/linux/build.sh
source openmm/devtools/packaging/scripts/linux/package.sh
# Recover the packages to host directory
cp packaging/compressed/* /io

OS X

On an osx machine with XCode and the OS X 10.9 frameworks installed:

# Clone the OpenMM beta or release candidate tag $TAG
git clone https://github.com/pandegroup/openmm.git
cd openmm; git checkout $TAG; cd ..
# Build and package
source openmm/devtools/packaging/scripts/osx/prepare.sh
source openmm/devtools/packaging/scripts/osx/build.sh
source openmm/devtools/packaging/scripts/osx/package.sh