tfgg/magres-format
Code for parsing CCP-NC ab-initio magnetic resonance file format and processing ab-initio magnetic resonance parameters. Maintained by Tim Green (timothy.green@gmail.com).
Jupyter Notebook
Issues
- 1
Import crystallographic labels from CIF
#27 opened by tfgg - 0
Quantum espresso support
#28 opened by Altoidnerd - 0
GraphViz visualisations broken
#24 opened by tfgg - 0
Summary tables broken
#23 opened by tfgg - 0
Dihedral angle convention is inverted
#22 opened by tfgg - 0
Dihedral angle method
#21 opened by tfgg - 0
Allow tensors to be changed in MagresAtomMs etc.
#20 opened by tfgg - 0
C++ & format: Define whitespace properly
#13 opened by tfgg - 0
C++ & format: Improve returned object
#19 opened by tfgg - 0
C++ & format: Clarify atom order
#18 opened by tfgg - 0
C++: Work out semantics of find_atom, NULL or not?
#17 opened by tfgg - 0
C++: Index into an atom list
#16 opened by tfgg - 0
C++: Think about ignoring units
#15 opened by tfgg - 0
C++: Remove dependence on libcmatrix library
#14 opened by tfgg - 0
Bug when EFG tensor is zero
#11 opened by tfgg - 0
Parser for k-point grids in .castep files
#8 opened by tfgg - 0
Parser for memory usage in .castep files
#9 opened by tfgg - 0
ability to -dryrun a calculation and get the output
#10 opened by tfgg - 2
- 5
MagresAtoms instead of list...?
#6 opened by stur86 - 1
Python module documentation
#5 opened by tfgg - 7
Unhandled exception for absent species
#3 opened by stur86 - 2
Error when using convertoldmagres.py
#4 opened by stur86 - 2
- 1