lab-cosmo librascal issues

lab-cosmo / librascal

A scalable and versatile library to generate representations for atomic-scale learning

https://lab-cosmo.github.io/librascal/

GNU Lesser General Public License v2.1

80 stars 17 forks source link

issues

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Conversion of model.json

#433 tavanfran opened 9 months ago
2
Bump jinja2 from 2.11.3 to 3.1.3

#432 dependabot[bot] opened 10 months ago
0
`pip install` fails with python versions 3.11 and 3.12

#431 tsitsvero closed 11 months ago
4
Include cstdint when using uint8_t

#430 Luthaf closed 11 months ago
0
Changed dependencies to reflect rebranding of skcosmo

#429 ceriottm closed 1 year ago
1
get_radial_basis_covariance gives error

#428 tavanfran opened 1 year ago
1
Forces make fitting worse with normalized features

#427 kzinovjev closed 1 year ago
2
zeta=2 not working in MLIP example

#426 kzinovjev closed 1 year ago
2
replace skcosmo by skmatter

#425 cbenmahm closed 1 year ago
0
librascal still refers to deprecated skcosmo instead of skmatter

#424 cbenmahm closed 1 year ago
0
Do not compile with -Werror by default

#423 Luthaf closed 1 year ago
0
Installing on CentOS Linux: CMake Error at cmake/rascalTools.cmake:141

#422 AdamCoxson closed 1 year ago
13
Atomic/local stress

#421 agoscinski opened 1 year ago
0
implementation of central and neighbour mask for spherical expansions

#420 agoscinski opened 1 year ago
0
Compilation issue: no python binding

#419 frssp closed 1 year ago
2
ModuleNotFoundError: No module named 'rascal.lib._rascal'

#418 Irratzo closed 1 year ago
2
solvers changes

#417 DavideTisi closed 2 years ago
0
Bayesian optimization tutorial

#416 hurricane642 opened 2 years ago
2
sanitize_non_periodic_structure does not update the lattice vectors of the cell

#415 bananenpampe opened 2 years ago
0
Adapt cpp representation input paramaters compatible with the current lammps-rascal interface

#414 agoscinski closed 2 years ago
0
librascal/build/third-party/wigxjpf-download/\ wigxjpf-prefix/src/wigxjpf-stamp/download-wigxjpf.cmake:159 (message): Each download failed!

#413 UnixJunkie closed 2 years ago
4
Download wigxjpf from a github mirror instead of http://fy.chalmers.se/

#412 Luthaf closed 2 years ago
2
doesn't install/buid on CentOS 7.9.2009

#411 UnixJunkie closed 2 years ago
7
Soap test 01

#410 UnixJunkie closed 2 years ago
2
Is there a way to transform a classical xyz file to the extended xyz format your are using in reference_data/inputs ? [question]

#409 UnixJunkie closed 2 years ago
15
Is it possible to dump/display a SOAP-encoded atom as a vector of floats? [question]

#408 UnixJunkie closed 2 years ago
3
Is it possible to train and predict a per-atom property? [question]

#407 UnixJunkie closed 2 years ago
5
Bugfix: Overlap matrix had extra normalization

#406 kvhuguenin opened 2 years ago
2
Dead Kernel when passing an empty array to get_subset function

#405 hurricane642 opened 2 years ago
1
Enabling > SSE 2 support for default python installation while keeping compatibility with M1

#404 agoscinski opened 2 years ago
0
Remove -march=native from default flags

#403 Luthaf closed 2 years ago
2
Gradients of (λ-)SOAP features

#402 kzinovjev closed 2 years ago
3
Fix imports on Python 3.10

#401 Luthaf closed 2 years ago
0
Segmentation fault for length zero frame list

#400 PicoCentauri opened 2 years ago
0
Fix links to new repo location and pybind spelling

#399 PicoCentauri closed 2 years ago
1
SA-GPR predictions aren't rotationally covariant

#398 kzinovjev closed 2 years ago
4
Relicense under LGPL v2.1 or later

#397 Luthaf closed 2 years ago
19
Preparations for first pypi release

#396 agoscinski opened 2 years ago
2
Update hypers in zundel notebook so it does not fail circleci tests

#395 agoscinski closed 2 years ago
2
Feat/cpp gradient interface enhancements

#394 curiosity54 closed 2 years ago
1
Segfault with bad values of max_radial/max_angular

#393 Luthaf opened 3 years ago
2
Segmentation fault in SphericalCovariants for covariant_lambda=0

#392 bananenpampe opened 3 years ago
2
Newlines are not allowed in Python package description

#391 Luthaf closed 3 years ago
0
Using librascal for thousands of structures of 250 atoms each

#390 wilsonbill closed 3 years ago
8
Computation of kernel between atomic environments takes a long time using rascal.models.kernel

#389 bananenpampe opened 3 years ago
7
Upate the version of pip in CI

#388 Luthaf closed 3 years ago
1
Feat/kvec generator

#387 kvhuguenin closed 3 years ago
13
`get_feature_index_mapping` does not support `global_species`

#386 Luthaf opened 3 years ago
1
problem installing librascal

#385 bpfrd opened 3 years ago
3
Improve apple M1 support

#384 felixmusil closed 2 years ago
7