lab-cosmo/librascal

Issues

• Conversion of model.json

  #433 opened 9 months ago by tavanfran
  2

• `pip install` fails with python versions 3.11 and 3.12

  #431 opened 10 months ago by tsitsvero
  4

• Installing on CentOS Linux: CMake Error at cmake/rascalTools.cmake:141

  #422 opened 2 years ago by AdamCoxson
  13

• Issues building librascal on Mac M1

  #383 opened 3 years ago by rosecers
  8

• get_radial_basis_covariance gives error

  #428 opened 2 years ago by tavanfran
  1

• Forces make fitting worse with normalized features

  #427 opened 2 years ago by kzinovjev
  2

• zeta=2 not working in MLIP example

  #426 opened 2 years ago by kzinovjev
  2

• librascal still refers to deprecated skcosmo instead of skmatter

  #424 opened 2 years ago by cbenmahm
  0

• Compilation issue: no python binding

  #419 opened 2 years ago by frssp
  2

• ModuleNotFoundError: No module named 'rascal.lib._rascal'

  #418 opened 2 years ago by Irratzo
  2

• `get_feature_index_mapping` does not support `global_species`

  #386 opened 3 years ago by Luthaf
  1

• sanitize_non_periodic_structure does not update the lattice vectors of the cell

  #415 opened 2 years ago by bananenpampe
  0

• Fails to build with Eigen 3.4

  #378 opened 3 years ago by Luthaf
  5

• librascal/build/third-party/wigxjpf-download/\ wigxjpf-prefix/src/wigxjpf-stamp/download-wigxjpf.cmake:159 (message): Each download failed!

  #413 opened 2 years ago by UnixJunkie
  4

• doesn't install/buid on CentOS 7.9.2009

  #411 opened 2 years ago by UnixJunkie
  7

• Is there a way to transform a classical xyz file to the extended xyz format your are using in reference_data/inputs ? [question]

  #409 opened 2 years ago by UnixJunkie
  15

• Is it possible to train and predict a per-atom property? [question]

  #407 opened 2 years ago by UnixJunkie
  5

• Is it possible to dump/display a SOAP-encoded atom as a vector of floats? [question]

  #408 opened 2 years ago by UnixJunkie
  3

• Dead Kernel when passing an empty array to get_subset function

  #405 opened 3 years ago by hurricane642
  1

• Enabling > SSE 2 support for default python installation while keeping compatibility with M1

  #404 opened 3 years ago by agoscinski
  0

• Gradients of (λ-)SOAP features

  #402 opened 3 years ago by kzinovjev
  3

• Segmentation fault for length zero frame list

  #400 opened 3 years ago by PicoCentauri
  0

• SA-GPR predictions aren't rotationally covariant

  #398 opened 3 years ago by kzinovjev
  4

• Zundel notebook fails to run on CircleCI

  #382 opened 3 years ago by Luthaf
  1

• Package name `rascal` is already taken on PyPI :(

  #362 opened 3 years ago by max-veit
  11

• Segfault with bad values of max_radial/max_angular

  #393 opened 3 years ago by Luthaf
  2

• Segmentation fault in SphericalCovariants for covariant_lambda=0

  #392 opened 3 years ago by bananenpampe
  2

• Misleading name and documentation for `Spherical(In|Co)variants.update_hyperparameters()`

  #352 opened 3 years ago by max-veit
  4

• Using librascal for thousands of structures of 250 atoms each

  #390 opened 3 years ago by wilsonbill
  8

• Computation of kernel between atomic environments takes a long time using rascal.models.kernel

  #389 opened 3 years ago by bananenpampe
  7

• problem installing librascal

  #385 opened 3 years ago by bpfrd
  3

• KE and PE labels in zundel_I-PI.ipynb have been swapped

  #380 opened 3 years ago by A-614
  0

• Non zero gradients when all neighbors are periodic images

  #351 opened 4 years ago by Luthaf
  5

• Tests failure on macOS

  #379 opened 3 years ago by Luthaf
  0

• spherical expansion coefficients can be freed after the computation of the spherical invariants

  #377 opened 3 years ago by agoscinski
  0

• Difference between i-PI and ASE cell convention messes with dynamics

  #375 opened 3 years ago by max-veit
  1

• Real spherical harmonics include Condon-Shortley phase

  #346 opened 3 years ago by max-veit
  1

• Incorrect stresses passed by generic MD (incl. i-PI) driver

  #372 opened 3 years ago by max-veit
  0

• Half neighbourlist output wrong

  #374 opened 3 years ago by agoscinski
  0

• sphinx 4.1.0 problems with parsing template keywords

  #370 opened 3 years ago by agoscinski
  4

• Rascal json encoder

  #363 opened 3 years ago by agoscinski
  4

• Gradients are messed up with optimal basis GTOs

  #364 opened 3 years ago by ceriottm
  0

• Specify positions where to calculate SOAP

  #360 opened 3 years ago by tsitsvero
  2

• CircleCI doc test fails "has no attribute 'tags'"

  #355 opened 3 years ago by agoscinski
  5

• cpplint warns about C-style casts but clang-format doesn't fix it

  #356 opened 3 years ago by max-veit
  2

• Pad Representation with zeros for non-present species

  #350 opened 4 years ago by rosecers
  5

• installation questions

  #348 opened 4 years ago by gabor1
  7

• AttributeError: 'rascal.lib._rascal.neighbour_list.Adaptor.Strict_C' object has no attribute 'get_atomic_numbers' in MLIP_example.ipynb

  #345 opened 4 years ago by hezhengda
  4

• ModuleNotFoundError: No module named 'tutorial_utils'

  #344 opened 4 years ago by hezhengda
  4

• Add (Num)Pythonic indexing and slicing for AtomsLists

  #343 opened 4 years ago by max-veit
  0