Ecosyste.ms: Issues

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GitHub / electronic-structure/q-e-sirius issues and pull requests

#34 - Hub fix

Pull Request - State: open - Opened by mtaillefumier about 1 year ago

#33 - Alternative on-site Hubbard U input not passed to SIRIUS

Issue - State: open - Opened by gsavva about 1 year ago - 1 comment

#32 - [feature] Magnetic linear response with sirius

Pull Request - State: closed - Opened by toxa81 over 1 year ago

#31 - [fix] compute starting atomic magnetization for sirius

Pull Request - State: closed - Opened by toxa81 over 1 year ago - 1 comment
Labels: enhancement

#30 - [fix] Pass number of occupied bands to sirius_linear_solver

Pull Request - State: closed - Opened by gsavva over 1 year ago

#29 - [tweaks] introduce a few tweaks

Pull Request - State: closed - Opened by toxa81 over 1 year ago - 1 comment
Labels: enhancement

#28 - [feature] linear response

Pull Request - State: closed - Opened by toxa81 over 1 year ago - 3 comments

#27 - nlcglib and other changes

Pull Request - State: closed - Opened by simonpintarelli over 1 year ago - 5 comments

#26 - [update] Merge with qe72

Pull Request - State: closed - Opened by toxa81 over 1 year ago

#25 - [update] merge latest upstream/develop

Pull Request - State: closed - Opened by toxa81 over 1 year ago - 2 comments

#24 - Fix for nlcg API

Pull Request - State: closed - Opened by toxa81 over 1 year ago
Labels: bug

#23 - create H0 before going into the linear solver

Pull Request - State: closed - Opened by simonpintarelli over 1 year ago - 2 comments

#22 - Update README_GPU.md

Pull Request - State: closed - Opened by yoheikobayasH over 1 year ago

#21 - fix illegal read in sirius_get_band_occupancies|energies

Pull Request - State: closed - Opened by simonpintarelli almost 2 years ago - 1 comment

#20 - Segmentation fault caused by `sirius_get_band_occupancies`

Issue - State: closed - Opened by simonpintarelli almost 2 years ago

#19 - Ristretto dev

Pull Request - State: closed - Opened by toxa81 about 2 years ago

#17 - lr: api change

Pull Request - State: closed - Opened by haampie over 2 years ago

#16 - sirius output in Hartree interleaved with QE output in Ry

Issue - State: closed - Opened by ltalirz over 2 years ago - 1 comment

#15 - Sirius-powered QE extremely slow?

Issue - State: closed - Opened by ltalirz over 2 years ago - 7 comments

#14 - Clean implementation of the API

Pull Request - State: closed - Opened by toxa81 almost 3 years ago

#13 - UplusV with sirius

Pull Request - State: closed - Opened by mtaillefumier about 3 years ago - 2 comments

#12 - fix get band occupancies/energies sirius

Pull Request - State: closed - Opened by simonpintarelli about 3 years ago

#11 - Build for Cray (GCC + FFTW + libsci)

Pull Request - State: closed - Opened by toxa81 almost 4 years ago - 14 comments

#10 - Use same convergence criteria in SIRIUS as in QE

Pull Request - State: closed - Opened by haampie almost 4 years ago - 1 comment

#9 - add nlcg

Pull Request - State: closed - Opened by simonpintarelli almost 4 years ago - 1 comment

#8 - enable language CXX and link against sirius::sirius

Pull Request - State: closed - Opened by simonpintarelli about 4 years ago

#7 - cmake: add sirius

Pull Request - State: closed - Opened by simonpintarelli about 4 years ago

#6 - add SIRIUS robust wavefunction optimization functionality

Pull Request - State: closed - Opened by simonpintarelli over 4 years ago - 1 comment

#5 - Initialization to zero was not done properly

Pull Request - State: closed - Opened by mtaillefumier about 6 years ago

#4 - QE crashed when hubbard correction is on

Issue - State: closed - Opened by mtaillefumier over 6 years ago - 1 comment

#3 - necessary bits coming with my previous pull request

Pull Request - State: closed - Opened by mtaillefumier over 6 years ago

#2 - Hubbard correction treated by sirius.

Pull Request - State: closed - Opened by mtaillefumier over 6 years ago

#1 - Necessary glue for q-e using sirius for hubbard forces and stress

Pull Request - State: closed - Opened by mtaillefumier over 6 years ago