Install#

PowderLine installs with pixi, which also installs the refinement engines. You need only pixi and git.

1. Get the code#

git clone https://github.com/NSLS2/PowderLine.git
cd PowderLine

2. Choose an environment#

Each engine lives in its own environment, so you install only what you use.

Environment	Install	What it can do
default	`pixi install --frozen`	Validate any recipe. Write TOPAS input files. Runs no engine.
`gsasii`	`pixi install --frozen -e gsasii`	Everything above, plus run `gsasii.*` recipes with GSAS-II 5.7.9
`easydiffraction`	`pixi install --frozen -e easydiffraction`	Everything above, plus run `easydiffraction.*` recipes with easydiffraction 0.21.1
`all`	`pixi install --frozen -e all`	Both engines
`dev`	`pixi install --frozen -e dev`	Both engines plus test and docs tools (for contributors)

        flowchart LR
    D["default<br/>validate · write TOPAS input"] --> G["gsasii<br/>+ GSAS-II"]
    D --> E["easydiffraction<br/>+ easydiffraction"]
    G --> A["all"]
    E --> A
    A --> V["dev<br/>+ tests and docs"]

For your first refinement, install gsasii:

pixi install --frozen -e gsasii

The first install downloads packages and builds GSAS-II. It takes a few minutes; later runs start immediately.

Note

Keep --frozen. It installs exactly the versions PowderLine was tested with, as recorded in the repository’s lock file. Without it, pixi may re-solve the lock file, including the GSAS-II package it builds from source.

3. Check the installation#

pixi run -e gsasii powderline --doctor

--doctor lists the engines this environment can run, each engine’s version against the version PowderLine requires, and the state of the GSAS-II server. It exits with an error if something is wrong.

Platforms#

PowderLine runs on Linux, Windows and macOS (Apple Silicon). The pixi commands on these pages are the same on every platform. Run them from the repository folder in your terminal: bash or zsh on Linux and macOS, PowerShell on Windows. A few pages also use shell commands such as cp or export; where they differ, the page gives the PowerShell form.

Note

PowderLine is tested on Linux and Windows. macOS is expected to work, but it is not routinely tested. If something fails on a Mac, please open an issue.

TOPAS#

TOPAS is commercial software with no Python package, so no environment installs it. Every environment validates topas.* recipes and writes the TOPAS input files. Running TOPAS needs a Windows computer with TOPAS 6 installed. See Run TOPAS recipes.

Using PowderLine from your own project#

PowderLine is not on PyPI or conda-forge. To call it from another project, see Use PowderLine from Python and in pipelines.

Next: Your first refinement.