Skip to content

Commit 38ecd6d

Browse files
committed
Add even simpler installation instructions.
1 parent 6ece65a commit 38ecd6d

File tree

1 file changed

+35
-0
lines changed

1 file changed

+35
-0
lines changed

docs/quickstart.rst

Lines changed: 35 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -12,6 +12,41 @@ building from source code.
1212

1313
Please 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

1752
Docker

0 commit comments

Comments
 (0)