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
#883 - Removing unsupported branch
Pull Request -
State: closed - Opened by epolack about 1 year ago
#882 - fix for documenter 1.1
Pull Request -
State: closed - Opened by epolack about 1 year ago
- 5 comments
#881 - Refinement of density and forces
Pull Request -
State: open - Opened by a-azzali about 1 year ago
#880 - warning uses unexisting variable
Pull Request -
State: closed - Opened by epolack about 1 year ago
- 1 comment
#879 - Bump actions/checkout from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies
#878 - Implemented density transfer, added timings to hessian
Pull Request -
State: closed - Opened by a-azzali about 1 year ago
- 1 comment
#877 - New AtomicPotentials.jl + PseudoPotentialIO.jl backend
Pull Request -
State: open - Opened by azadoks about 1 year ago
#876 - CompatHelper: bump compat for Spglib to 0.8, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] about 1 year ago
- 3 comments
#875 - Initial support for serialisation to JSON
Pull Request -
State: closed - Opened by mfherbst about 1 year ago
- 1 comment
#874 - CompatHelper: bump compat for Polynomials to 4, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] about 1 year ago
- 1 comment
#873 - Collection of some documentation extensions and bugfixes
Pull Request -
State: closed - Opened by mfherbst about 1 year ago
#872 - Add versioninfo function
Pull Request -
State: closed - Opened by mfherbst about 1 year ago
- 1 comment
#871 - Some characters in `https://docs.dftk.org/dev/developer/symmetries/#Crystal-symmetries` are not rendered
Issue -
State: open - Opened by singularitti about 1 year ago
- 11 comments
#870 - CompatHelper: bump compat for Spglib to 0.7, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] about 1 year ago
#869 - Fix for Ewald
Pull Request -
State: closed - Opened by epolack about 1 year ago
- 2 comments
#868 - AD for forces
Pull Request -
State: closed - Opened by epolack about 1 year ago
- 4 comments
#867 - Fix GPU tests
Pull Request -
State: closed - Opened by vchuravy about 1 year ago
- 1 comment
#866 - Use TestItemRunner.jl for managing tests
Issue -
State: closed - Opened by mfherbst about 1 year ago
Labels: testing
#865 - Fix GPU CI (again)
Pull Request -
State: closed - Opened by mfherbst about 1 year ago
#864 - Parse element by number
Pull Request -
State: closed - Opened by mfherbst about 1 year ago
#863 - Unexpected error when using Crystallographic Information Framework (CIF) File Input
Issue -
State: closed - Opened by aritraroy24 over 1 year ago
- 5 comments
Labels: bug
#862 - Extend details on precompilation and developer setup
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
#861 - Reallow to skip precompilation
Pull Request -
State: closed - Opened by epolack over 1 year ago
- 3 comments
#860 - Fix various smaller bugs
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
#859 - Fix GPU CI by enforcing to run on CUDA 11
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
Labels: testing, gpu
#858 - Experimental AMDGPU support
Pull Request -
State: open - Opened by mfherbst over 1 year ago
- 4 comments
Labels: gpu
#857 - Switch to PrecompileTools
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
#856 - Fix sign in Fourier transform of projectors
Pull Request -
State: closed - Opened by antoine-levitt over 1 year ago
#855 - Minus sign in Fourier transform of projectors
Issue -
State: closed - Opened by qiaojunfeng over 1 year ago
- 6 comments
#854 - Rewrite Wannier interface
Pull Request -
State: open - Opened by qiaojunfeng over 1 year ago
- 5 comments
#853 - API change for Ewald and pairwise computations
Pull Request -
State: closed - Opened by epolack over 1 year ago
- 16 comments
#852 - Migrate from SnoopPrecompile to PrecompileTools
Pull Request -
State: closed - Opened by timholy over 1 year ago
#851 - Multicomponents
Pull Request -
State: open - Opened by epolack over 1 year ago
- 18 comments
Labels: breaking
#850 - Fix initial density guess generation for GPU runs
Pull Request -
State: closed - Opened by zhubonan over 1 year ago
- 6 comments
#849 - Multicomponent
Issue -
State: open - Opened by antoine-levitt over 1 year ago
- 4 comments
#848 - how to customize/define an xc functional
Issue -
State: closed - Opened by MuhammadAlijad over 1 year ago
- 2 comments
#847 - unit and equation of calculated force
Issue -
State: closed - Opened by s-zorrieh over 1 year ago
- 2 comments
Labels: usage
#846 - Precompilation warning
Pull Request -
State: closed - Opened by antoine-levitt over 1 year ago
#845 - Fix rounding in symmetry
Pull Request -
State: closed - Opened by antoine-levitt over 1 year ago
#844 - Rounding issues cause bad wannier interface
Issue -
State: closed - Opened by antoine-levitt over 1 year ago
- 4 comments
#843 - Precompilation causes warning
Issue -
State: closed - Opened by antoine-levitt over 1 year ago
- 1 comment
#842 - Fix LAPACK non-orthogonality
Pull Request -
State: closed - Opened by antoine-levitt over 1 year ago
- 7 comments
#841 - Initial guess density currently broken on GPU
Issue -
State: closed - Opened by mfherbst over 1 year ago
Labels: bug, gpu
#840 - Less ambiguous SymOp doc
Pull Request -
State: closed - Opened by epolack over 1 year ago
- 1 comment
#839 - More graceful numerical checks
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
- 2 comments
#838 - Need to depend on AtomsIOPython in tests
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
#837 - Mixed Reduced and Cartesian coords in apply_symop ?
Issue -
State: closed - Opened by LaurentVidal95 over 1 year ago
- 2 comments
#836 - CompatHelper: bump compat for PseudoPotentialIO to 0.2, (keep existing compat)
Pull Request -
State: open - Opened by github-actions[bot] over 1 year ago
#835 - PseudoPotentialIO
Pull Request -
State: closed - Opened by azadoks over 1 year ago
- 2 comments
#834 - Update introductory resources and publications
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
#833 - Usage Support: Adding DFTK.jl to Matsci Discourse Community
Issue -
State: closed - Opened by stefanbringuier over 1 year ago
- 3 comments
#832 - Fixing documentation links
Pull Request -
State: closed - Opened by epolack over 1 year ago
- 1 comment
#831 - Bump codecov/codecov-action from 2 to 3
Pull Request -
State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies
#830 - Bump actions/checkout from 2 to 3
Pull Request -
State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies
#829 - Fix Hamiltonian application for nonstandard models
Pull Request -
State: closed - Opened by antoine-levitt over 1 year ago
#828 - Remove nonnegative density check
Pull Request -
State: closed - Opened by antoine-levitt over 1 year ago
- 9 comments
#827 - Fix fast test execution
Pull Request -
State: closed - Opened by epolack over 1 year ago
- 1 comment
#826 - Julia Nightly tests failing
Issue -
State: closed - Opened by epolack over 1 year ago
- 1 comment
#825 - GPU-friendly G-vector optimizations and de-duplication of form factor calculation
Issue -
State: open - Opened by azadoks over 1 year ago
- 10 comments
Labels: gpu
#824 - Bugfix for ScfDiagtol
Pull Request -
State: closed - Opened by epolack over 1 year ago
- 1 comment
#823 - Integrate with PseudoPotentialIO
Issue -
State: open - Opened by azadoks over 1 year ago
#822 - Factorisation of phonon test cases
Pull Request -
State: closed - Opened by epolack over 1 year ago
#821 - MPI Allreduce fallbacks for aarch64 support
Pull Request -
State: closed - Opened by azadoks over 1 year ago
- 6 comments
#820 - Support ARM / aarch64 / "Apple silicon" M-series processors
Issue -
State: closed - Opened by azadoks over 1 year ago
- 6 comments
#819 - WIP: Filter the symmetries when using ForwardDiff
Pull Request -
State: open - Opened by antoine-levitt over 1 year ago
#818 - construct_value
Issue -
State: open - Opened by antoine-levitt over 1 year ago
- 1 comment
Labels: good first issue
#817 - AD wrong with symmetries
Issue -
State: open - Opened by epolack over 1 year ago
- 2 comments
#816 - Model update constructor
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
#815 - Fixing some documentation layouts & duplicate
Pull Request -
State: closed - Opened by epolack over 1 year ago
- 3 comments
#814 - Integrate with AtomsBase 0.3
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
#813 - Vastly improve GPU support
Pull Request -
State: closed - Opened by mfherbst over 1 year ago
- 6 comments
#812 - CompatHelper: bump compat for AtomsBase to 0.3, (keep existing compat)
Pull Request -
State: closed - Opened by github-actions[bot] over 1 year ago
#811 - Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking
Pull Request -
State: open - Opened by epolack over 1 year ago
- 4 comments
#810 - Blochpocalypse
Issue -
State: open - Opened by antoine-levitt over 1 year ago
- 7 comments
Labels: discussion
#809 - Add precompilation
Pull Request -
State: closed - Opened by antoine-levitt over 1 year ago
- 1 comment
#808 - Crash with PyPlot
Issue -
State: closed - Opened by epolack over 1 year ago
- 1 comment
#807 - crash with PyPlot
Issue -
State: closed - Opened by epolack over 1 year ago
- 12 comments
#806 - Add simplistic time per SCF step printing
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
- 3 comments
#805 - Remove load_xyz functions
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
#804 - Remove deprecated features
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
- 2 comments
Labels: breaking
#803 - Run GPU CI only after activation
Issue -
State: closed - Opened by mfherbst almost 2 years ago
- 1 comment
Labels: testing
#802 - Rely on AtomsIO for structure parsing
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
Labels: breaking
#801 - Make cigpu badge a link to ci pipelines in gitlab
Pull Request -
State: closed - Opened by carstenbauer almost 2 years ago
- 2 comments
#800 - Switch to density tolerance by default
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
- 3 comments
Labels: breaking
#799 - Split up tests for Mac and Windows
Issue -
State: open - Opened by mfherbst almost 2 years ago
Labels: testing
#798 - GPU TODO list
Issue -
State: open - Opened by GVigne almost 2 years ago
Labels: discussion, gpu
#797 - Add benchmark in GPU documentation
Pull Request -
State: closed - Opened by GVigne almost 2 years ago
- 3 comments
#796 - Add GPU CI via gitlab
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
- 9 comments
#795 - Correct PW parameterization comment
Pull Request -
State: closed - Opened by epolack almost 2 years ago
- 2 comments
#794 - GPU performance issues
Issue -
State: open - Opened by GVigne almost 2 years ago
- 10 comments
Labels: gpu
#793 - Add developper documentation for GPU computations
Pull Request -
State: closed - Opened by GVigne almost 2 years ago
- 3 comments
#792 - Implement more flexible Fermi level algorithm interface
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
- 5 comments
#791 - Switch default scf solver to builtin Anderson
Pull Request -
State: closed - Opened by epolack almost 2 years ago
- 16 comments
Labels: breaking
#790 - Figure out an API for SCF / ground state algorithms
Issue -
State: open - Opened by LaurentVidal95 almost 2 years ago
- 9 comments
Labels: API
#789 - Reduce the transfer to CPU of the occupation array
Issue -
State: open - Opened by GVigne almost 2 years ago
Labels: gpu
#788 - Fix damping solver
Pull Request -
State: closed - Opened by GVigne almost 2 years ago
#787 - LDOS mixing for non-monotonic smearings
Issue -
State: closed - Opened by mfherbst almost 2 years ago
- 22 comments
Labels: bug
#786 - Improve DOS plotting default axes ranges
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
#785 - Printing fixes
Pull Request -
State: closed - Opened by mfherbst almost 2 years ago
#784 - Structure for term-wise quantities
Issue -
State: open - Opened by mfherbst almost 2 years ago
- 6 comments
Labels: API