Installation¶

Python¶

The braggedgemodeling package depends on python version 3 (3.5, 3.6).

Preferred: Install using conda¶

The preferred method for installation is to use conda. Please use the following commands to install braggedgemodeling:

$ conda config --add channels conda-forge
$ conda install braggedgemodeling

Information on dependencies of this code can be found at the conda recipe.

Using setup.py¶

It is also possible to install braggedgemodeling using setup.py script, but there are some hoops to jump through.

Note

The following instructions assume an ubuntu distribution. For other platforms, please make appropriate adjustments.

First, please install pip for python 3 (pip3) using apt-get:
```
$ sudo apt-get install python3-pip
```

Then, use pip3 to install some dependencies:

$ pip3 install --user numpy pycifrw pyyaml scipy matplotlib periodictable

Next, please install diffpy.structure (python 3 version) from source:

$ git clone https://github.com/diffpy/diffpy.structure
$ cd diffpy.structure
$ git checkout python3  # Important! make sure to checkout the python3 branch
$ python3 setup.py install --user

Attention

This step may fail if you have tried to install the python 2 version of diffpy.structure in the python 3 environment. If so, you may need to remove the pip cache (which should be ~/.cache/pip) before trying this step again.

Now you can install braggedgemodeling by:

$ git clone https://github.com/ornlneutronimaging/braggedgemodeling.git
$ cd braggedgemodeling && python3 setup.py install --user