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ExpHP
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rsp2
phonons in rust
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Dense Eigenvalue Solver Mode
#85
colin-daniels
closed
5 years ago
1
repeats in real space might not be suitable for repeats in k-space
#84
ExpHP
closed
4 years ago
1
sparse solver shouldn't need to make a supercell
#83
ExpHP
closed
5 years ago
2
rsp2-acgsd-and-dynmat leaks tempdirs on successful exit
#82
ExpHP
opened
5 years ago
0
Disabling symmetry in force constants
#81
ExpHP
closed
5 years ago
2
Support supercells as input
#80
ExpHP
opened
5 years ago
1
can segfault using lammps-update-style: fast
#79
ExpHP
opened
5 years ago
1
'cargo install' installs useless binaries due to missing linker flags
#78
ExpHP
opened
5 years ago
0
compute_stars: input deperms violate the group axioms
#77
ExpHP
opened
6 years ago
1
LAMMPS now has kolmogorov/crespi/full 🎉
#76
ExpHP
closed
5 years ago
1
maybe try lammps_create_atoms
#75
ExpHP
closed
6 years ago
1
phonopy > 1.13.0 breaks on BAND_POINTS=1
#74
ExpHP
closed
5 years ago
2
should log commit hash/version info
#73
ExpHP
closed
6 years ago
1
results after relaxation along modes from the sparse eigensolver are highly nondeterministic
#72
ExpHP
opened
6 years ago
0
need CI testing
#71
ExpHP
closed
6 years ago
2
integration tests indicate something is extremely broken
#70
ExpHP
closed
6 years ago
1
rsp2-python uses up to 8.1 GB (!!) of RAM when being built
#69
colin-daniels
opened
6 years ago
11
bonds don't take initial images into account correctly, I don't think?
#68
ExpHP
closed
6 years ago
2
maybe lammps comm_modify velocity to help reduce lost atoms
#67
ExpHP
closed
6 years ago
0
thread 'main' panicked at 'no lines!?'
#66
colin-daniels
closed
5 years ago
8
print spacegroup or write it to a file somewhere
#65
ExpHP
closed
5 years ago
0
NaN in relaxation
#64
colin-daniels
opened
6 years ago
9
units are almost entirely undocumented, everywhere
#63
ExpHP
opened
6 years ago
1
Incorrect handling of masses in eigenvectors (eigenvectors != displacements!!)
#62
ExpHP
closed
6 years ago
2
metastable (?) states do occur, and trip up Hager's linesearch
#61
ExpHP
closed
5 years ago
2
sloppy naming of eigenvalues/frequencies in code
#60
ExpHP
closed
5 years ago
1
Does drift occur during minimization?
#59
ExpHP
closed
5 years ago
1
LAMMPS KC-Z does not have a smooth cutoff
#58
ExpHP
closed
5 years ago
2
sparse diagonalization
#57
ExpHP
closed
5 years ago
4
diagonal disps implementation is suboptimal
#56
ExpHP
opened
6 years ago
0
(hager-ls) update-interval: exit by strange guess
#55
ExpHP
opened
6 years ago
0
"Found atoms with nonzero atoms at some rotations, but not others"
#54
ExpHP
closed
6 years ago
6
Integer-based FracTrans/FracOp might be useless
#53
ExpHP
closed
6 years ago
1
should use spglib instead of phonopy for symmetry
#52
ExpHP
closed
6 years ago
1
should rip out SPARSE_SETS
#51
ExpHP
closed
6 years ago
1
Acoustic search
#50
ExpHP
closed
6 years ago
0
idea: HLists for structure metadata
#49
ExpHP
closed
6 years ago
1
Acoustic mode detection is too harsh (rotating nanotubes, noninteracting planes...)
#48
ExpHP
opened
6 years ago
3
ThinLTO + AVX = MASSIVE compile times for rsp2-structure
#47
ExpHP
closed
6 years ago
1
current usage of CString technically invokes undefined behavior
#46
ExpHP
closed
6 years ago
0
masses between phonopy and lammps might disagree
#45
ExpHP
closed
6 years ago
5
should check for LAMMPS_POTENTIALS and error if not set
#44
ExpHP
closed
6 years ago
1
should have better error when output directory already exists
#43
ExpHP
closed
6 years ago
1
rip out the k band stuff
#42
ExpHP
closed
6 years ago
1
make symlinking of .idea/.vscode directories optional
#41
ExpHP
closed
6 years ago
1
should probably start using rustfmt
#40
ExpHP
opened
6 years ago
1
move the junk directory out of VCS
#39
ExpHP
closed
6 years ago
0
audit for possible improvements thanks to std functions that are now `const`
#38
ExpHP
closed
5 years ago
2
threading: "rayon" may invoke undefined behavior
#37
ExpHP
closed
5 years ago
2
Logging should be initialized earlier somehow
#36
ExpHP
closed
6 years ago
1
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