mala-project malada issues

mala-project / malada

MALA Data Acquisition: Helpful tools to build data for MALA.

https://mala-project.github.io/malada/

BSD 3-Clause "New" or "Revised" License

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issues

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Automatically download CIF files in SuperCellProvider

#23 timcallow closed 1 year ago
2
Add fcc option for cell transformation

#22 timcallow closed 1 year ago
1
Allow user to specify a density or Wigner-Seitz radius in supercell creation

#21 timcallow closed 1 year ago
1
Add `module purge` to auto-generated slurm scripts

#20 timcallow opened 1 year ago
0
Make the supercell provider usable

#19 RandomDefaultUser closed 1 year ago
0
Change default output from .xml to .json

#18 RandomDefaultUser opened 2 years ago
0
Automatic snapshot parsing

#17 RandomDefaultUser closed 2 years ago
0
Implement parallelization info

#16 RandomDefaultUser opened 3 years ago
0
Integrate with other workflow?

#15 RandomDefaultUser opened 3 years ago
2
Add seperate parameter to specify post-processing executable

#14 RandomDefaultUser opened 3 years ago
0
Implement automatic download of .cif files

#13 RandomDefaultUser opened 3 years ago
0
Implement MD performance check

#12 RandomDefaultUser opened 3 years ago
0
Implement MD parsing metrics

#11 RandomDefaultUser closed 2 years ago
0
Read number of electrons from pseudopotential file

#10 RandomDefaultUser opened 3 years ago
0
FInd a better way for initial convergence guesses

#9 RandomDefaultUser opened 3 years ago
0
Find a better way for cell transformation matrices

#8 RandomDefaultUser opened 3 years ago
4
Improve runners

#7 RandomDefaultUser opened 3 years ago
0
Fix the entire MD parameter .xml structure

#6 RandomDefaultUser opened 3 years ago
0
Implement flexible k-grid calculation

#5 RandomDefaultUser opened 3 years ago
6
Find some clever way to handle mixing

#4 RandomDefaultUser opened 3 years ago
0
Fix number of bands

#3 RandomDefaultUser opened 3 years ago
0
Add consistency checks

#2 RandomDefaultUser opened 3 years ago
0
Implement NSCF calculations

#1 RandomDefaultUser opened 3 years ago
0