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

#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

#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

#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

#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

#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

#901 - Update test selection mechanism

Pull Request - State: closed - Opened by mfherbst 11 months ago - 2 comments

#899 - Add basic Wannier.jl integration

Pull Request - State: closed - Opened by Technici4n 11 months ago - 6 comments

#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

#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