Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / JuliaMolSim/DFTK.jl issues and pull requests
#983 - fix typo
Pull Request -
State: closed - Opened by chillenb 4 months ago
- 1 comment
#982 - Use the Simpson rule for integration of local part of PSPs
Pull Request -
State: closed - Opened by abussy 4 months ago
- 3 comments
#981 - CompatHelper: bump compat for IntervalArithmetic in [weakdeps] to 0.22, (keep existing compat)
Pull Request -
State: open - Opened by github-actions[bot] 4 months ago
#980 - Tweak bookkeeping in LOBPCG
Pull Request -
State: open - Opened by antoine-levitt 4 months ago
- 1 comment
#979 - Eigensolver not converged
Issue -
State: open - Opened by mfherbst 4 months ago
- 1 comment
Labels: bug
#978 - Improve performance of stress calculations
Pull Request -
State: closed - Opened by mfherbst 4 months ago
#977 - CompatHelper: bump compat for IntervalArithmetic in [weakdeps] to 0.22, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 4 months ago
#976 - `compute_bands` doesn't work for a non-atomic system in 3D.
Issue -
State: open - Opened by JaydevSR 4 months ago
- 2 comments
Labels: bug
#975 - Disable timings by default
Pull Request -
State: closed - Opened by antoine-levitt 4 months ago
- 2 comments
#974 - Threading + MPI
Issue -
State: open - Opened by antoine-levitt 4 months ago
- 6 comments
#973 - Ignore optim_res when saving scfres
Pull Request -
State: closed - Opened by antoine-levitt 5 months ago
#972 - Add a preference option for DFTK threading
Pull Request -
State: closed - Opened by antoine-levitt 5 months ago
- 5 comments
#971 - Bump julia-actions/cache from 1 to 2
Pull Request -
State: closed - Opened by dependabot[bot] 5 months ago
Labels: dependencies
#970 - Update PspUpf.jl : the range of l for r2_pswfcs
Pull Request -
State: closed - Opened by tyjerome 6 months ago
- 1 comment
#969 - fixing typos
Pull Request -
State: closed - Opened by epolack 6 months ago
- 2 comments
#968 - Custom pseudopotential identifier fails on irrfbz_path
Issue -
State: open - Opened by niklasschmitz 6 months ago
- 1 comment
#967 - Check normalization of pseudo wave functions
Issue -
State: open - Opened by antoine-levitt 7 months ago
#966 - GPU broken
Issue -
State: closed - Opened by mfherbst 7 months ago
- 6 comments
Labels: bug
#965 - Minor Correction to Docs: Update collinear_magnetism.jl
Pull Request -
State: closed - Opened by JaydevSR 7 months ago
- 1 comment
#964 - Sort eigenvalues after LOBPCG
Pull Request -
State: closed - Opened by antoine-levitt 7 months ago
- 1 comment
#963 - Change of dimension in last kpoint when using non-converging scf
Issue -
State: closed - Opened by jonas-pueschel 7 months ago
- 4 comments
#962 - Docfix: Comment on spin index on density ρ
Pull Request -
State: closed - Opened by niklasschmitz 7 months ago
- 1 comment
Labels: documentation
#961 - Calculator State
Pull Request -
State: open - Opened by CedricTravelletti 7 months ago
- 2 comments
#960 - Fix normalization of wavefunctions
Pull Request -
State: closed - Opened by antoine-levitt 7 months ago
- 5 comments
#959 - Virial interface for AtomsCalculator
Pull Request -
State: closed - Opened by CedricTravelletti 7 months ago
- 2 comments
#958 - Atoms calculators: empty state by default.
Pull Request -
State: closed - Opened by CedricTravelletti 7 months ago
#957 - Using `Suppressor` to silence tests
Pull Request -
State: open - Opened by epolack 8 months ago
#956 - Fix mpi test
Pull Request -
State: closed - Opened by epolack 8 months ago
#955 - Bump codecov/codecov-action from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] 8 months ago
Labels: dependencies
#954 - Lattice symmetries
Pull Request -
State: open - Opened by epolack 8 months ago
#953 - Phonons docs
Pull Request -
State: closed - Opened by antoine-levitt 8 months ago
- 10 comments
#952 - Document symmetries differences wrt other codes
Issue -
State: open - Opened by antoine-levitt 8 months ago
- 2 comments
#951 - Projected density of states
Pull Request -
State: open - Opened by xuequan818 8 months ago
- 7 comments
#950 - Update GTH pseudopotential database
Pull Request -
State: closed - Opened by mkrack 8 months ago
- 3 comments
#949 - bump compat for Spglib to 0.9.4
Pull Request -
State: closed - Opened by github-actions[bot] 8 months ago
#948 - Option to specify timeout for SCFs
Pull Request -
State: closed - Opened by mfherbst 8 months ago
#947 - Inline equations fix
Pull Request -
State: closed - Opened by epolack 9 months ago
- 7 comments
#946 - Documentation on running DFTK on clusters
Pull Request -
State: closed - Opened by mfherbst 9 months ago
#945 - Formatting / code improvement
Pull Request -
State: closed - Opened by epolack 9 months ago
- 5 comments
#944 - Nonlocal term for dynamical matrix
Pull Request -
State: closed - Opened by epolack 9 months ago
- 2 comments
#943 - Exact exchange status
Issue -
State: open - Opened by mfherbst 9 months ago
Labels: good first issue
#942 - Add initial exact exchange implementation
Pull Request -
State: open - Opened by mfherbst 9 months ago
- 4 comments
#941 - Crude import of some material from DFTK school
Pull Request -
State: closed - Opened by mfherbst 9 months ago
- 4 comments
#940 - Consistently employ n_bands_converge
Pull Request -
State: open - Opened by mfherbst 9 months ago
#939 - Adaptive-depth anderson
Pull Request -
State: open - Opened by mfherbst 9 months ago
- 7 comments
#938 - Maybe plot non-converged bands differently
Issue -
State: open - Opened by Technici4n 9 months ago
- 8 comments
#937 - Fixes of some edge cases in checkpoint handling
Pull Request -
State: closed - Opened by mfherbst 9 months ago
#936 - Uniform interface for direct minimisation and density interpolation
Pull Request -
State: closed - Opened by mfherbst 9 months ago
#935 - Improve performance of IO and serialisation
Pull Request -
State: closed - Opened by mfherbst 9 months ago
#934 - Gpu CI Failure
Issue -
State: closed - Opened by mfherbst 9 months ago
- 2 comments
#933 - Fixing gpu
Pull Request -
State: closed - Opened by epolack 9 months ago
- 3 comments
#932 - Bump actions/upload-artifact from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] 10 months ago
Labels: dependencies
#931 - [WIP-WIP] BlochWaves structure
Pull Request -
State: open - Opened by epolack 10 months ago
#930 - Move all requires-based optional code to extension modules
Pull Request -
State: closed - Opened by mfherbst 10 months ago
#929 - regression tests & benchmark
Pull Request -
State: open - Opened by epolack 10 months ago
#928 - Fix compute_fermi_level for FermiZeroTemperature and collinear spins
Pull Request -
State: open - Opened by ClementineBarat 10 months ago
- 7 comments
#927 - Removing reference to old functions
Pull Request -
State: closed - Opened by epolack 10 months ago
#926 - Fix a bug with scaling factors in the Hartree term
Pull Request -
State: closed - Opened by ClementineBarat 10 months ago
- 2 comments
#925 - CompatHelper: bump compat for Spglib to 0.9, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 10 months ago
- 1 comment
#924 - Remove collinear spin c-interface, which is now native in spglib
Pull Request -
State: closed - Opened by mfherbst 10 months ago
- 15 comments
#923 - Use BenchmarkCI to automatically detect major runtime regressions
Issue -
State: open - Opened by mfherbst 10 months ago
- 3 comments
Labels: testing
#922 - Include `Manifest.toml` in the repo?
Issue -
State: closed - Opened by Technici4n 10 months ago
- 2 comments
#921 - Atoms calculators compatible Calculator
Pull Request -
State: closed - Opened by CedricTravelletti 10 months ago
- 11 comments
#920 - Misc changes
Pull Request -
State: closed - Opened by epolack 10 months ago
- 1 comment
#919 - Remove obsolete interatomic potentials interface
Pull Request -
State: closed - Opened by mfherbst 10 months ago
#918 - Fix typo
Pull Request -
State: closed - Opened by lucifer1004 10 months ago
- 1 comment
#917 - Make sure guess_density returns something with correct total charge
Issue -
State: open - Opened by antoine-levitt 10 months ago
#916 - Suggestion for CI simplification
Pull Request -
State: closed - Opened by mfherbst 10 months ago
- 3 comments
#915 - Fix caching in CI
Pull Request -
State: closed - Opened by epolack 10 months ago
- 6 comments
#914 - CompatHelper: bump compat for Interpolations to 0.15, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 10 months ago
#913 - Support isolated systems
Pull Request -
State: open - Opened by epolack 10 months ago
- 1 comment
#912 - Update README
Pull Request -
State: closed - Opened by mfherbst 10 months ago
#911 - Fix a bug in spglib interface
Pull Request -
State: closed - Opened by mfherbst 10 months ago
Labels: bug
#910 - Misc fixes
Pull Request -
State: closed - Opened by epolack 10 months ago
- 1 comment
#909 - Fix bug with spin and local_nonlinearity
Pull Request -
State: closed - Opened by antoine-levitt 10 months ago
- 2 comments
#908 - Update gross_pitaevskii.jl
Pull Request -
State: closed - Opened by antoine-levitt 10 months ago
#907 - Move JSON3 dependency into extension module
Pull Request -
State: closed - Opened by mfherbst 11 months ago
#906 - Add cutoff parameter to PspUpf
Pull Request -
State: closed - Opened by azadoks 11 months ago
- 10 comments
#905 - Bump minimal Julia version to 1.8
Pull Request -
State: closed - Opened by mfherbst 11 months ago
#904 - Fix phase when possible
Issue -
State: open - Opened by antoine-levitt 11 months ago
- 2 comments
#903 - Update Spglib
Pull Request -
State: closed - Opened by mfherbst 11 months ago
#902 - CompatHelper: bump compat for Spglib to 0.8, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 11 months ago
#901 - Update test selection mechanism
Pull Request -
State: closed - Opened by mfherbst 11 months ago
- 2 comments
#900 - CompatHelper: bump compat for Spglib to 0.8, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 11 months ago
#899 - Add basic Wannier.jl integration
Pull Request -
State: closed - Opened by Technici4n 11 months ago
- 6 comments
#898 - CompatHelper: add new compat entry for Artifacts at version 1, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 11 months ago
#897 - CompatHelper: add new compat entry for Statistics at version 1, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] 11 months ago
#896 - Space group numbers and symmetries
Issue -
State: open - Opened by mfherbst 12 months ago
#895 - Refactor bandstructure routines and json results
Pull Request -
State: closed - Opened by mfherbst 12 months ago
- 12 comments
#894 - Try to fix interval arithmetic tests by version bound
Pull Request -
State: closed - Opened by mfherbst 12 months ago
#893 - Stresses need an unreasonable amount of memory and runtime
Issue -
State: closed - Opened by mfherbst 12 months ago
#892 - Make xc term AD-compatible
Pull Request -
State: closed - Opened by a-azzali 12 months ago
#891 - Add missing `using Plots` to graphene example
Pull Request -
State: closed - Opened by Technici4n 12 months ago
- 1 comment
#890 - Smaller fixes
Pull Request -
State: closed - Opened by mfherbst 12 months ago
#889 - ExtXYZ segfault
Issue -
State: closed - Opened by epolack 12 months ago
- 1 comment
#888 - Switching to TestItemRunner
Pull Request -
State: closed - Opened by epolack 12 months ago
- 15 comments
#887 - Update to Documenter v1
Pull Request -
State: closed - Opened by carstenbauer about 1 year ago
- 4 comments
#886 - Updating SCF doc
Pull Request -
State: closed - Opened by epolack about 1 year ago
- 4 comments
#885 - Correct typo in preconditioners.jl
Pull Request -
State: closed - Opened by gkemlin about 1 year ago
- 1 comment
#884 - Elastic constants
Issue -
State: open - Opened by antoine-levitt about 1 year ago
- 7 comments