TREX-CoE/trexio

Issues

• Python TREXIO HDF5

  #163 opened 4 months ago by scemama
  4

• Test TREXIO Python API with Numpy 2.0

  #161 opened 4 months ago by q-posev
  0

• Installation on aarch64 (13.2.1 and M2)

  #160 opened 4 months ago by v1j4y
  3

• MacOS ARM64 runners

  #132 opened 4 months ago by q-posev
  4

• Partial ECPs

  #159 opened 5 months ago by stefabat
  3

• Static and dynamic library compilation with cmake result in static library only

  #155 opened 5 months ago by stefabat
  7

• Generally contracted basis sets and number of primitives

  #157 opened 5 months ago by stefabat
  1

• Fortran interface to write reciprocal lattice vectors is broken

  #156 opened 5 months ago by stefabat
  4

• Symmetry in indices of sparse data

  #83 opened 5 months ago by scemama
  2

• Add the ability to read arbitrary hyper-rectangles of dense arrays

  #131 opened 5 months ago by wavefunction91
  0

• `TREXIO` group indirection in HDF5 backend

  #130 opened 5 months ago by wavefunction91
  1

• External group

  #112 opened 5 months ago by scemama
  2

• Import only used variables and procedures

  #146 opened 6 months ago by stefabat
  4

• Name convention for trexio_open

  #144 opened 6 months ago by stefabat
  6

• MO-coefficients get mangled when written and read again

  #142 opened 7 months ago by eljost
  2

• Still reachable memory reported by Valgrind

  #102 opened a year ago by q-posev
  0

• pip installation without HDF5 installed.

  #123 opened a year ago by scemama
  12

• Multidimensional lists not flatten correctly in Python front end

  #127 opened a year ago by q-posev
  3

• trexio --without-hdf5 needs hdf5

  #125 opened a year ago by scemama
  3

• Versioning of python packages

  #120 opened a year ago by scemama
  2

• Loss of precision in Python

  #116 opened a year ago by scemama
  3

• pkg-config is broken after HDF5 detection rewriting

  #111 opened 2 years ago by q-posev
  0

• Locking: Multiple readers, single writer

  #19 opened 2 years ago by scemama
  4

• verbose error reporting

  #93 opened 2 years ago by neelravi
  2

• user name and machine in file?

  #54 opened 2 years ago by scemama
  1

• Impossible to disable maintainer mode

  #68 opened 2 years ago by scemama
  0

• Does the TREXIO format support Cartesian contaminants?

  #94 opened 2 years ago by Jellby
  3

• Add a hdf5 <-> text converter

  #87 opened 2 years ago by krahmouasy
  1

• Warnings when compiling

  #90 opened 3 years ago by scemama
  0

• Broken backwards compatibility

  #88 opened 3 years ago by q-posev
  1

• Backwards incompatibility of `TREXIO_TEXT` back end

  #81 opened 3 years ago by q-posev
  0

• Co-existing HDF5 (serial and parallel) + PKG_CHECK_MODULES issue

  #73 opened 3 years ago by v1j4y
  2

• search bar for the website

  #40 opened 3 years ago by q-posev
  0

• ecp_local_coef does not have L=0 data for Z>1

  #63 opened 3 years ago by neelravi
  1

• Compilation : User side improvement

  #62 opened 3 years ago by v1j4y
  2

• machine-independent emacs config for org-mode

  #43 opened 3 years ago by q-posev
  0

• Add return code to open

  #17 opened 3 years ago by scemama
  0

• Write numerical attributes that are not positive or float

  #58 opened 3 years ago by q-posev
  0

• add python interface

  #29 opened 3 years ago by q-posev
  3

• sanity check of dimensions in the front end

  #37 opened 3 years ago by q-posev
  4

• Version number in file

  #53 opened 3 years ago by scemama
  1

• version-dependent compilation issue with Autotools

  #51 opened 3 years ago by q-posev
  1

• Add function to convert error codes to strings.

  #18 opened 4 years ago by scemama
  2

• smart deallocation of dsets in read_group [text backend]

  #28 opened 4 years ago by q-posev
  0

• add fortran interface

  #30 opened 4 years ago by q-posev
  0

• bugged when closing file [text]

  #31 opened 4 years ago by q-posev
  0

• pass rank and dimensions to text backend

  #24 opened 4 years ago by q-posev
  0

• decouple read/write from the corresponding group

  #16 opened 4 years ago by q-posev
  1

• add 'r','w','a' options to trexio_open function (front end)

  #13 opened 4 years ago by q-posev
  3

• consecutive write-read testing for h5

  #10 opened 4 years ago by q-posev
  0