ExpHP/rsp2

Issues

• MoS2/react giving 'Multiple shortest images found for a vector'

  #121 opened 3 years ago by ExpHP
  1

• Acousticness definition wrong for multiple atom types

  #120 opened 3 years ago by ExpHP
  0

• reading npz files takes soooooo long

  #108 opened 3 years ago by ExpHP
  1

• Building on 1.52.0+ seems to be broken (could not find proc_macro_call)

  #116 opened 3 years ago by ExpHP
  1

• Problem with vergen?

  #117 opened 3 years ago by ExpHP
  0

• Required version of numpy can't be installed on Python 3.9

  #113 opened 4 years ago by ExpHP
  2

• Poor usage of multithreading observed on edge

  #109 opened 4 years ago by ExpHP
  1

• Look into LOBPCG (sparse diagonalizer method)

  #107 opened 5 years ago by ExpHP
  4

• Issues building openblas-src

  #110 opened 4 years ago by ExpHP
  0

• sparse solver shouldn't need to make a supercell

  #83 opened 5 years ago by ExpHP
  2

• repeats in real space might not be suitable for repeats in k-space

  #84 opened 4 years ago by ExpHP
  1

• Code for KC local normal optimized DispFn doesn't look right?

  #106 opened 5 years ago by ExpHP
  1

• crash: "every index should have been accounted for"

  #104 opened 5 years ago by colin-daniels
  1

• settings version 2

  #102 opened 5 years ago by ExpHP
  0

• Inconsistency between lammps kc-z and rust kc-z in settings

  #103 opened 5 years ago by ExpHP
  0

• Travis: sparse_gnr test is sensitive to number of threads

  #101 opened 5 years ago by ExpHP
  1

• DispFn can be massively sped up for KCZ on large unit cells

  #99 opened 5 years ago by ExpHP
  0

• Travis: sometimes fails while caching

  #90 opened 5 years ago by ExpHP
  1

• Gamma dynamical matrix does in fact require supercells

  #98 opened 5 years ago by ExpHP
  4

• Cut out symmetry-finding & reduced cell code

  #95 opened 5 years ago by ExpHP
  0

• Support supercells as input

  #80 opened 6 years ago by ExpHP
  1

• Disabling symmetry in force constants

  #81 opened 5 years ago by ExpHP
  2

• No integration tests for 'scalables' or 'layers.yaml' format

  #93 opened 5 years ago by ExpHP
  0

• No integration tests for dftb+

  #94 opened 5 years ago by ExpHP
  1

• Idea for rotational mode detection

  #96 opened 5 years ago by ExpHP
  0

• example-inputs aren't maintained

  #89 opened 5 years ago by ExpHP
  1

• Travis: Failure with 'lost atoms' on GNR

  #91 opened 5 years ago by ExpHP
  3

• No integration tests for more than one ev loop iteration

  #92 opened 5 years ago by ExpHP
  0

• dftbplus is accidentally required

  #87 opened 5 years ago by ExpHP
  2

• print spacegroup or write it to a file somewhere

  #65 opened 5 years ago by ExpHP
  0

• configurable search_solutions for sparse solver

  #88 opened 5 years ago by ExpHP
  0

• thread 'main' panicked at 'no lines!?'

  #66 opened 5 years ago by colin-daniels
  8

• phonopy > 1.13.0 breaks on BAND_POINTS=1

  #74 opened 5 years ago by ExpHP
  2

• LAMMPS now has kolmogorov/crespi/full 🎉

  #76 opened 5 years ago by ExpHP
  1

• bindgen version mismatch

  #86 opened 5 years ago by colin-daniels
  5

• rsp2-python uses up to 8.1 GB (!!) of RAM when being built

  #69 opened 6 years ago by colin-daniels
  11

• rsp2-acgsd-and-dynmat leaks tempdirs on successful exit

  #82 opened 6 years ago by ExpHP
  0

• bonds don't take initial images into account correctly, I don't think?

  #68 opened 6 years ago by ExpHP
  2

• can segfault using lammps-update-style: fast

  #79 opened 6 years ago by ExpHP
  1

• compute_stars: input deperms violate the group axioms

  #77 opened 6 years ago by ExpHP
  1

• 'cargo install' installs useless binaries due to missing linker flags

  #78 opened 6 years ago by ExpHP
  0

• results after relaxation along modes from the sparse eigensolver are highly nondeterministic

  #72 opened 6 years ago by ExpHP
  0

• units are almost entirely undocumented, everywhere

  #63 opened 6 years ago by ExpHP
  1

• maybe try lammps_create_atoms

  #75 opened 6 years ago by ExpHP
  1

• need CI testing

  #71 opened 6 years ago by ExpHP
  2

• should log commit hash/version info

  #73 opened 6 years ago by ExpHP
  1

• integration tests indicate something is extremely broken

  #70 opened 6 years ago by ExpHP
  1

• maybe lammps comm_modify velocity to help reduce lost atoms

  #67 opened 6 years ago by ExpHP
  0

• NaN in relaxation

  #64 opened 6 years ago by colin-daniels
  9

• Incorrect handling of masses in eigenvectors (eigenvectors != displacements!!)

  #62 opened 6 years ago by ExpHP
  2