December 16, 2021

Release notes - Version 2021.12.16

Implemented the non-periodic logic inside materials-designer, performance improvements and bug fixes.

New Feature

  • πŸ†• Add number of spins to espresso parser
  • πŸ†• Add test fixtures for Espresso XML and pw.out for 6.4-6.8
  • πŸ†• Implement the non-periodic logic inside materials-designer
  • πŸ†• Create cucumber test for creating non-periodic materials in the materials designer
  • πŸ†• Set new lattice for non-periodic systems
  • πŸ†• Set basis for non-periodic systems upon creation with materials designer.



  • πŸ›  Fix Exacluster Azure logic for NextLink in Api Calls


Performance Improvements

  • πŸš€ Add cuda symlink to /export/compute/software/libraries
  • πŸš€ Make default CUDA version
  • πŸš€ Update H2S.poscar for more realistic structure
  • πŸš€ Set materials designer icon for periodic vs non-periodic
  • πŸš€ Change max coordinates of cell for uploaded non-periodic systems
  • πŸš€ Change Lattice Scaling Factor from scalar to additive factor