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

#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

#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

#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