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@davidbowler davidbowler released this 20 Jan 10:22
· 684 commits to master since this release
v1.1
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Learn about vigilant mode.

This is the first full release of CONQUEST, featuring a significant number of changes:

  • Reworking output completely for clarity and concision
  • Implementation of the stabilised quasi-Newton method (SQNM) for robust, efficient structural optimisation
  • Compatibility with LibXC v5 and ASE
  • Implementation of spin polarisation for multi-site orbitals
  • Updates to pseudopotential and pseudo-atomic orbital (PAO) generation and defaults for better accuracy and robustness
  • Post-processing tools for DOS, charge density and STM image simulation (VESTA, Gaussian, VMD compatible)
  • Identified and fixed many bugs
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