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JuliaMolSim
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DFTK.jl
Density-functional toolkit
https://docs.dftk.org
MIT License
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Update README.md
#1004
antoine-levitt
closed
3 days ago
0
Typo in `self_consistent_field` documentation
#1003
Technici4n
opened
1 week ago
1
Reupload the projected density of states
#1002
xuequan818
opened
1 week ago
1
Update literature
#1001
mfherbst
closed
3 weeks ago
0
CompatHelper: bump compat for JLD2 in [weakdeps] to 0.5, (keep existing compat)
#1000
github-actions[bot]
closed
1 week ago
0
MPI workarounds for aarch64
#999
abussy
opened
1 month ago
4
CompatHelper: bump compat for AtomsBase to 0.4, (keep existing compat)
#998
github-actions[bot]
opened
1 month ago
0
Enhance user experience with MPI
#997
abussy
opened
1 month ago
3
Minor refactoring of the FFTs
#996
abussy
opened
1 month ago
6
Discretisation-exercises
#995
dianetambey
closed
1 month ago
1
Drop deprecated features and a round of docs updating
#994
mfherbst
closed
1 month ago
0
Solutions to discretisation exercises
#993
dianetambey
opened
1 month ago
0
Fix small typos in discretisation example
#992
dianetambey
closed
1 month ago
3
Add DFT book to resources
#991
mfherbst
closed
1 month ago
0
Update Hartree potential notation in introductory docs
#990
niklasschmitz
closed
2 months ago
1
Updating TestItemRunner
#989
epolack
closed
2 months ago
1
Incompatible with TestItemRunner 1.0
#988
mfherbst
closed
2 months ago
1
PAW
#987
antoine-levitt
opened
2 months ago
0
Fast Bessel transform?
#986
antoine-levitt
opened
2 months ago
0
CompatHelper: bump compat for AtomsCalculators to 0.2, (keep existing compat)
#985
github-actions[bot]
closed
2 months ago
0
Update chat url to zulip
#984
mfherbst
closed
2 months ago
0
fix typo
#983
chillenb
closed
3 months ago
1
Use the Simpson rule for integration of local part of PSPs
#982
abussy
closed
3 months ago
3
CompatHelper: bump compat for IntervalArithmetic in [weakdeps] to 0.22, (keep existing compat)
#981
github-actions[bot]
opened
3 months ago
0
Tweak bookkeeping in LOBPCG
#980
antoine-levitt
opened
3 months ago
4
Eigensolver not converged
#979
mfherbst
opened
3 months ago
1
Improve performance of stress calculations
#978
mfherbst
closed
3 months ago
0
CompatHelper: bump compat for IntervalArithmetic in [weakdeps] to 0.22, (keep existing compat)
#977
github-actions[bot]
closed
3 months ago
0
`compute_bands` doesn't work for a non-atomic system in 3D.
#976
JaydevSR
opened
4 months ago
2
Disable timings by default
#975
antoine-levitt
closed
4 months ago
2
Threading + MPI
#974
antoine-levitt
opened
4 months ago
6
Ignore optim_res when saving scfres
#973
antoine-levitt
closed
4 months ago
0
Add a preference option for DFTK threading
#972
antoine-levitt
closed
4 months ago
5
Bump julia-actions/cache from 1 to 2
#971
dependabot[bot]
closed
4 months ago
0
Update PspUpf.jl : the range of l for r2_pswfcs
#970
tyjerome
closed
5 months ago
1
fixing typos
#969
epolack
closed
6 months ago
2
Custom pseudopotential identifier fails on irrfbz_path
#968
niklasschmitz
opened
6 months ago
1
Check normalization of pseudo wave functions
#967
antoine-levitt
opened
6 months ago
0
GPU broken
#966
mfherbst
closed
4 months ago
6
Minor Correction to Docs: Update collinear_magnetism.jl
#965
JaydevSR
closed
6 months ago
1
Sort eigenvalues after LOBPCG
#964
antoine-levitt
closed
6 months ago
1
Change of dimension in last kpoint when using non-converging scf
#963
jonas-pueschel
closed
6 months ago
4
Docfix: Comment on spin index on density ρ
#962
niklasschmitz
closed
6 months ago
1
Calculator State
#961
CedricTravelletti
closed
2 months ago
3
Fix normalization of wavefunctions
#960
antoine-levitt
closed
6 months ago
5
Virial interface for AtomsCalculator
#959
CedricTravelletti
closed
4 months ago
2
Atoms calculators: empty state by default.
#958
CedricTravelletti
closed
7 months ago
0
Using `Suppressor` to silence tests
#957
epolack
opened
7 months ago
0
Fix mpi test
#956
epolack
closed
7 months ago
0
Bump codecov/codecov-action from 3 to 4
#955
dependabot[bot]
closed
7 months ago
0
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