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lines changed Original file line number Diff line number Diff line change @@ -12,6 +12,41 @@ building from source code.
1212
1313Please report bugs or updates at https://github.com/kassonlab/gmxapi/issues
1414
15+ Simple "pip" installation
16+ =========================
17+
18+ In the simplest case, the following should just work::
19+
20+ git clone https://github.com/kassonlab/gmxapi.git
21+ cd gmxapi
22+ pip install -r requirements.txt
23+ pip install .
24+ cd
25+
26+ .. note ::
27+
28+ The trailing ``. `` after ``pip install `` indicates to install from the
29+ current directory.
30+
31+
32+ ``pip `` will need to be able to find a GROMACS 2019 installation with gmxapi
33+ enabled. When building GROMACS, make sure to use the ``-DGMXAPI=ON `` CMake
34+ option. Then, make sure you tell ``pip `` where to find the GROMACS installation
35+ by setting ``gmxapi_DIR `` or just "source"ing the ``GMXRC `` file, as usual.
36+
37+ If you install to the directory ``/path/to/gromacs ``, then you should have a
38+ ``/path/to/gromacs/bin/GMXRC `` configuration script that you would normally run
39+ or source before using ``gmx `` command line tools. Do that first.
40+ E.g. for the ``bash `` shell::
41+
42+ source /path/to/gromacs/bin/GMXRC
43+
44+ .. note ::
45+
46+ We recommend installing in a Python virtual environment. If not using a venv
47+ you can tell ``pip `` to install the package to your home directory by including
48+ the ``--user `` flag to ``pip install ``.
49+
1550.. _docker_container :
1651
1752Docker
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