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Releases: dftfeDevelopers/dftfe

DFT-FE v1.0.2

11 Mar 15:14
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This is a patch release which has minor fixes

DFT-FE v1.0.0

30 Dec 04:33
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This release has the following changes:

  • Improved electrostatics methodology using smeared nuclear charges. This allows for efficient finite-element mesh generation with floating nuclear charges for pseudopotential calculations
  • GPU porting of all key computational steps of the Chebyshev filtered eigensolver, and computation of ionic forces and cell stresses. Both Gamma point and multiple k-point calculations are GPU ported. Currently only NVIDIA GPU's are supported using the CUDA platform.
  • Enable usage of NVIDA Collective Communications Library (NCCL) and GPU kernel of ELPA library (relevant for calculations using GPUs)
  • Support for ONCV pseudopotentials with non-linear core correction
  • ScaLAPACK support for complex datatype required in multiple k-point case
  • Optimizations and bug fixes
  • Optimizations to reduce peak memory on GPUs
  • Refactoring of the code base to templatize usage of real and complex datatypes
  • Extension and cleanups of restart capability in geometry relaxation and SCF restart

DFT-FE v0.6.0

27 Sep 22:06
45ccdad
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This release has the following changes:

  • Capability to do Broyden mixing added.
  • Mixed precision capability added.
  • Minor optimizations in orthogonalization routine.
  • Minor bug fixes.

DFT-FE v0.5.2

15 Aug 03:12
a6b20ff
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This patch release has the following changes:

  • BugFix in handling semi-periodic boundary conditions which fails in only some cases of semi-periodic boundary conditions.
  • Incorporated reuse of wave-functions from previous step during geometry optimization.
  • Minor optimizations during orthogonalization procedure.

DFT-FE v0.5.1

09 Aug 04:19
89e823c
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This release has a patch for fixing a compilation error when dealii is not compiled with ScaLAPACK.

DFT-FE v0.5.0

07 Aug 21:24
d9b8ae7
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First open-source beta release