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 3.8+ (Python 3.9 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 hexrdconda (prerelease)
To install the latest changes on master, do the following (Note that this release may be unstable!):
conda install -c hexrd/label/hexrd-prerelease -c hexrd -c conda-forge hexrdRun
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:
command
help 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 source for functions to instrument
--version show program's version number and exit
Development
Requires Python 3.8+ and a C compiler (e.g., gcc or VisualStudio). First clone the Git repository:
git clone https://github.com/hexrd/hexrd.gitpip
# For now we need to explicitly install hexrd, until we push it to PyPI
pip install -e hexrdconda
It is highly recommended to install hexrd in its own virtual env
conda create --hexrd-dev python=3.9 hexrd
conda activate hexrd-devLinux and Mac OS
# First, make sure python3.8+ 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/hexrd-prerelease -c hexrd -c conda-forge hexrd
# Now using pip to link repo's into environment for development
CONDA_BUILD=1 pip install --no-build-isolation --no-deps -U -e hexrdWindows
# First, make sure python3.8+ 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/hexrd-prerelease -c hexrd -c conda-forge hexrd
# Now using pip to link repo's into environment for development
set CONDA_BUILD=1
pip install --no-build-isolation --no-deps -U -e hexrdHave fun!