MaXrd

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Did something change that affects how atom positions are placed relative to the unit cell?

1

I'm using the most recent version of MaXrd (`3.0.0`, again nice work on the paclet installation) in [`LatticePlane`](https://github.com/sgbaird/LatticePlane), and I'm running into unwanted behavior relative to a previous version (dating...

sgbaird

ToStandardSetting[] issue with "R-3" point group

11

```mathematica group = "R-3"; ToStandardSetting[group, #] & /@ ReflectionList@4 ``` ```mathematica > {{0, 0, 1}, {0, 1, 0}, {0, 1, 0}, {0, 0, 1}, {0, 1, 0}, {0, 1, 0},...

sgbaird

$CrystalData warning when wrapping MaXrd into another package, then evaluating on Wolfram Client Library for Python

2

There seems to be some issue with using the Global variable $CrystalData (I realize this is kind of a nested problem - wrapped in package then called in a Wolfram...

sgbaird

Rietfield refinement built-in?

1

Is there anything built-in with this software to perform Rietfield refinement?

sgbaird

The documentation page on [`ImportCrystalData`](https://resources.wolframcloud.com/PacletRepository/resources/StianRamsnes/MaXrd/ref/ImportCrystalData.html) uses the line ```Mathematica FileNames["*.cif", {FileNameJoin[{$MaXrdPath, "Kernel", "Data", "ExampleFiles", "CIF"}]}] ``` but it should be updated to ```Mathematica FileNames["*.cif", {FileNameJoin[{$MaXrdPath, "Resources", "ExampleFiles", "CIF"}]}] ``` Line...

Stianpr20