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Merge pull request #17 from kassonlab/eirrgang-patch-1
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Update version info
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eirrgang committed Mar 26, 2018
2 parents f211649 + 1a561ac commit 26b1b3c
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Showing 2 changed files with 4 additions and 5 deletions.
7 changes: 3 additions & 4 deletions README.md
Expand Up @@ -185,15 +185,14 @@ If you will be running the testing suite, you also need `virtualenv` and `tox`.

Get a copy of this repository, if you haven't already. For a released version, you can just download a source package.

(myenv)$ wget https://github.com/kassonlab/gmxapi/archive/dev_0_0_4.zip
(myenv)$ unzip dev_0_0_4.zip
(myenv)$ cd gmxapi-dev_0_0_4
(myenv)$ wget https://github.com/kassonlab/gmxapi/archive/v0.0.4.zip
(myenv)$ unzip v0_0_4.zip
(myenv)$ cd gmxapi-v0_0_4

For a development branch, you should probably clone the repository. You may not already have `git` installed on your system or you may need to load a module for it on an HPC system, which you will need to do before trying the following.

(myenv)$ git clone https://github.com/kassonlab/gmxapi.git
(myenv)$ cd gmxapi
(myenv)$ git checkout dev_0_0_4

For simplicity, let this package build and install a local GROMACS for you by setting the BUILDGROMACS environment variable. To be on the safe side, make sure to give hints to use the compilers you intend.
For instance, if we loaded a gcc module, help make sure pip doesn't default to the system `/bin/cc` or some such.
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2 changes: 1 addition & 1 deletion setup.py
Expand Up @@ -208,7 +208,7 @@ def build_extension(self, ext):
# Linking is a pain because the package is relocated to the site-packages directory. We should really do this
# in two stages.
if build_gromacs:
gromacs_url = "https://github.com/kassonlab/gromacs-gmxapi/archive/dev_0_0_4.zip"
gromacs_url = "https://github.com/kassonlab/gromacs-gmxapi/archive/v0_0_4.zip"
gmxapi_DIR = os.path.join(extdir, 'data/gromacs')
extra_cmake_args = ['-DCMAKE_INSTALL_PREFIX=' + gmxapi_DIR,
'-DGMX_FFT_LIBRARY=fftpack',
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