HEXRD

The HEXRD project is developing a cross-platform, open-source library for the general analysis of X-ray diffraction data. This includes powder diffraction, Laue diffraction, and High Energy Diffraction Microscopy (a.k.a. 3DXRD, multi-grain rotation method) modalities. At its core, HEXRD provides an abstraction of a generic diffraction instrument with support for multiple detectors. This includes optimized transforms from the direct and reciprocal crystal lattices to the local detector coordinates, harnesses for interpolating image data into scattering angle coordinates, and sophisticated calibration routines.

Installing

Requires Python 3.9+ (Python 3.11 recommended). It is generally recommended for interactive use to install hexrd into a fresh environment with Spyder and Jupyter as well. The GUI is in a separate package here.

conda (main releases)

To install the latest stable release, do:

conda install -c hexrd -c conda-forge hexrd

conda (prerelease)

To install the latest changes on master, do the following (Note that this release may be unstable!):

conda install -c hexrd/label/prerelease -c conda-forge hexrd

Run

There is currently a CLI for far-field HEDM analysis (a.k.a. 3DXRD). Other CLI's for high-level functions are under development.

> hexrd --help
usage: hexrd [-h] [--debug] [--inst-profile INST_PROFILE] [--version] command ...
High energy diffraction data analysis
positional arguments:
commandhelp Displays a list of available conda commands and their help strings.
test runs the hexrd test suite
documentation Launches the hexrd documentation (work in progress) in a web browser
find-orientations Process rotation image series to find grain orientations
fit-grains Extracts G vectors, grain position and strain
pickle23 modify old material files (pickles) to be compatible with hexrd3; it makes a backup and overwrites the
original file
optional arguments:
-h, --help show this help message and exit
--debug verbose reporting
--inst-profile INST_PROFILE
use the following files as sourcefor functions to instrument
--version show program's version number and exit

Citing

We are very glad you found our software helpful for your research! In order for us to keep track of the impact our software is having, can you please cite us in your papers?

See Citing HEXRD for more information.

Development

Requires Python 3.9+ and a C compiler (e.g., gcc or VisualStudio). First clone the Git repository:

git clone https://github.com/hexrd/hexrd.git

pip

# For now we need to explicitly install hexrd, until we push it to PyPI
pip install -e hexrd

conda

It is highly recommended to install hexrd in its own virtual env:

conda create --name hexrd-dev
conda activate hexrd-dev

Now, install hexrd and its dependencies:

# First, make sure python3.9+ is installed in your target env.# If it is not, run the following command:
conda install -c conda-forge python=3.9
# Install deps using conda package
conda install -c hexrd/label/prerelease -c conda-forge hexrd
# Now using pip to link repo's into environment for development
pip install --no-build-isolation --no-deps -U -e hexrd

Have fun!

Authors

Many thanks go to Hexrd's contributors.

• Joel Bernier
• Donald Boyce
• Saransh Singh
• Darren Pagan
• Kelly Nygren
• Rachel Lim
• Patrick Avery
• Chris Harris
• Nathan Barton
• and many more...

Contributing

Please submit any bugfixes or feature improvements as pull requests.

License

Hexrd is distributed under the terms of the BSD 3-Clause license. All new contributions must be made under this license.

See LICENSE and NOTICE for details.

SPDX-License-Identifier: BSD 3-Clause

LLNL-CODE-819716