nim-hrkn

ALAMODE aiida QE implrementation is placed in https://github.com/nim-hrkn/alamode_aiida. This is the alpha version, but you can run all the examples from the Si tutorial in the ALAMODE tutorial. Sorry that...

The error and warnig message doesn't start at the beginning of the line, so in the future, could I ask you to insert a new line and then output the...

cartesian coordiates in the imput format

1

For example, the ase module can write only ATOMIC_POSITIONS angstrom in the quantum espresso input format. In the examples, you use fractional coordinates to the unit cell vectors. interface/VASP.py uses...

tools/makedisp_qe.py

1

Is tools/makedisp_qe.py obsolete now? Or it it the new version?

[RFC] too complex to install

2

I failed to install xenonpy on anaconda3 on linux and failed to use the docker xenonpy on linux. (It looks that the docker xenonpy doesn't work because of a proxy...

There exists functions where global variables are used among functions in the stand alone programs, such as displace.py, extract.py and so on in tools/*.py. Their arguments are explictly added and...

Column width in Test and Score shouldn't reset on new data

3

**What's your use case?** I am using Orange3 version 3.35.0 on Windows 11. In the [Test and Score] widget, when I add a classification model (such as logistic regression) and...

is.xu and element.xu modes are added and displacement is forced to [-0.5,0.5] assuming that it is [-0.5,0.5) in interface/LAMMPS to fit aiida-lammps.

to avoid syntax warning