electronic-structure/SIRIUS

Issues

• Use CP2K to pass UPF files

  #802 opened 2 months ago by toxa81
  2

• SIRIUS LR results discrepancies for non-zero q

  #988 opened 5 months ago by gsavva
  4

• State of SIRIUS-enabled hp.x

  #1013 opened 2 months ago by gsavva
  2

• scf total energy when U+V are non-zero is different between QE and QE+SIRIUS

  #774 opened 2 years ago by gsavva
  17

• Build fails: error: implicit instantiation of undefined template 'std::basic_stringstream<char>'

  #946 opened 5 months ago by yurivict
  2

• gsl compilation error

  #875 opened 5 months ago by jobs-git
  2

• The test sirius.scf_test19_cpu_serial in verification/test19 fails: Can't divide 1 ranks into groups of size 4

  #868 opened 5 months ago by yurivict
  2

• Costa requirement missing

  #781 opened 5 months ago by matt-chan
  10

• [json.exception.type_error.302] type must be string, but is null

  #974 opened 5 months ago by svandenhaute
  6

• Is it possible to calculate dense of state by using cp2k+sirius

  #994 opened 6 months ago by LM99v
  1

• Add sirius_get_version method to API

  #969 opened 8 months ago by oschuett
  2

• Sirius doesn't properly report exceptions

  #867 opened 9 months ago by yurivict
  1

• SIRIUS timers and `roctrace`

  #961 opened 9 months ago by gsavva
  1

• Tests fail to build: error: no matching member function for call to 'allocate'

  #947 opened 10 months ago by yurivict
  2

• The umpire dependency should be REQUIRED

  #944 opened 10 months ago by yurivict
  1

• mpi_grid_dims seems to be ignored

  #935 opened a year ago by gsavva
  0

• Update clang-format?

  #897 opened a year ago by RMeli
  2

• libxc mGGA functionals are silently skipped

  #914 opened a year ago by simonpintarelli
  0

• Profiler incurs significant overhead

  #845 opened a year ago by gsavva
  6

• Pass SIRIUS_CONFIG environment

  #865 opened a year ago by toxa81
  2

• The test test_wf_ortho_1 doesn't finish after 67 minutes on 8 CPUs

  #866 opened a year ago by yurivict
  1

• Wrong unsymmetrized density when using magma_gpu as a standard eigenvalue problem solver

  #708 opened a year ago by dev-zero
  1

• Setting RMT_MAX in control affects GK_CUTOFF calculation based on RMT_min

  #693 opened a year ago by dev-zero
  8

• Switch to C++17

  #743 opened a year ago by toxa81
  3

• Many tests fail

  #760 opened a year ago by yurivict
  4

• Finish the k-point iterator PR

  #860 opened a year ago by electronic-structure
  0

• Build fails with GCC 13

  #854 opened a year ago by oschuett
  2

• Switch to Umpire memory pool

  #696 opened a year ago by toxa81
  0

• Build fail due to probable ELPA api change

  #773 opened a year ago by Tenshi65535
  5

• CMAKE_CUDA_ARCHITECTURES

  #818 opened 2 years ago by toxa81
  1

• Magnetization of Ni from QE and q-e-sirius

  #786 opened 2 years ago by gsavva
  4

• Provide a mechanism to save all output to a generic output stream

  #698 opened 2 years ago by toxa81
  1

• rename namespace geometry3d to r3

  #794 opened 2 years ago by toxa81
  0

• how to use LDA+U in cp2k with sirius

  #744 opened 2 years ago by GengSS
  5

• Forces and stress tensor for spin-orbit

  #706 opened 2 years ago by toxa81
  2

• Python executable in installed files should be supplied by the caller

  #758 opened 2 years ago by yurivict
  2

• Build breaks with NLCGLIB: error: non-virtual member function marked 'override' hides virtual member function

  #759 opened 2 years ago by yurivict
  1

• errors during converting upf to json format

  #728 opened 2 years ago by GengSS
  8

• get rid of 'using namespace sddk' in all header files

  #751 opened 2 years ago by toxa81
  0

• Building SIRIUS with CUDA and ELPA fails with: 'elpa_eigenvectors_d' was not declared in this scope

  #727 opened 3 years ago by dev-zero
  3

• issues with cmake, clang 11 and nvcc

  #716 opened 3 years ago by haampie
  3

• Unify the Davidson solvers

  #697 opened 3 years ago by toxa81
  1

• Error with elpa_eigenvectors_d in eigenproblem.hpp

  #712 opened 3 years ago by lucamar
  1

• Build error with sirius@7.2.7, 7.3.0 with gcc@9.4.0 using spack

  #714 opened 3 years ago by payerle
  7

• Insufficient workspace with scalapack

  #705 opened 3 years ago by dev-zero
  0

• API: advertised parameters not available anymore

  #662 opened 3 years ago by dev-zero
  6

• CMake built for SIRIUS 7.0.2 with Intel/MKL 2021.* is failing

  #635 opened 3 years ago by mkrack
  6

• Compiling issue

  #652 opened 3 years ago by antoscha
  6

• `error: lvalue required as unary '&' operand` when building SIRIUS with gcc/9.3.0 on Alps (Eiger)

  #632 opened 3 years ago by dev-zero
  0

• sirius conda package on conda-forge?

  #621 opened 4 years ago by ltalirz
  6