-
Running:
```
conda create -n py37 python=3.7
conda install numpy scipy euphonic
```
Then trying to use the C extension results in:
```
RuntimeError: Could not load zheevd function
Could not fi…
-
Create a CLI for the most basic (and probably commonly used) analysis: a parabolic effective mass for each maxima/minima within a certain energy range. Could print out: start point of segment, end po…
-
Continued development of Bayesian analysis and CASTEP interface for S(Q,ω)
Estimate 3m
-
Currently Euphonic doesn't symmetrise the dynamical matrix under the crystal symmetry operations whereas CASTEP does, this results in some small frequency discrepancies and Euphonic doesn't always cap…
-
Right now, for historical reasons we have `inputs.options`, which at the `VaspWorkChain` level is put onto `metadata.options`. Update codebase to use the `metadata` namespace.
-
If unset in the pm-muairss yaml file, the default values for force tolerance and geometry optimization steps get to none in the generated struct.yaml files. This causes an error when running pm-uep-op…
-
Add a mode that outputs a table workspace containing the bonded atoms and the mode of vibration of the bond (stretching or bending).
This will need to read in both the `.castep` file for the bond pai…
-
Hi Matthew,
I am trying to introduce the electric field effect on materials through matador calculations. I use the following block in .cell file.
%BLOCK EXTERNAL_EFIELD
0.0000…
-
Python prototyping environment that makes use of Euphonic.
Take a force constant matrix (more specifically a coarse q-point grid, e.g. from DFPT CASTEP phonons), use Fourier interpolation to genera…
-
Hello, afonari,
When I used the emc.py script to calculate the effective mass of CH3NH3PbI3, I am confused that the effective mass (0)/(1)/(2) gradully increased with the step size from 0.005 to 0.…