wannier-developers/wannier90 issues and pull requests

#536 - Print phase factor for plotting MLWF

Pull Request - State: closed - Opened by qiaojunfeng 27 days ago

#535 - Fix write_tb with MPI

Pull Request - State: closed - Opened by qiaojunfeng about 1 month ago

#534 - correct error printout and stop in postw90.x

Pull Request - State: closed - Opened by JeromeCCP9 about 1 month ago

#533 - Translationally-invariant computation for position-related matrix elements

Pull Request - State: closed - Opened by sjhong6230 about 1 month ago - 6 comments

#532 - `wannier_plot_format = xcrysden` doesn't ensure the generation of XSF file.

Issue - State: open - Opened by hongyi-zhao about 1 month ago

#531 - Large number of updates in preparation for Wannier v4.0

Pull Request - State: closed - Opened by JeromeCCP9 about 1 month ago

#530 - Explicit kpath -- see #519

Pull Request - State: closed - Opened by JeromeCCP9 about 1 month ago

#529 - Test required for higher_order_nearest_shells=T case

Issue - State: open - Opened by JeromeCCP9 about 1 month ago
Labels: enhancement

#528 - add documentation for explicit_kpath

Pull Request - State: closed - Opened by JeromeCCP9 about 1 month ago

#527 - Fixes for make -j

Pull Request - State: closed - Opened by jryates about 1 month ago

#526 - The wannier interface is returning 128 projections while NUM_WANN is 104.

Issue - State: closed - Opened by hongyi-zhao about 2 months ago - 1 comment

#525 - NUM_WANN non-collinear calculation, no spin orbit coupling, need to multiply by 2?

Issue - State: open - Opened by matphy1 3 months ago
Labels: question

#524 - The non-Hamiltonian of seedname_r.dat

Issue - State: open - Opened by LiuyichenYanwushang 3 months ago - 2 comments
Labels: question

#523 - fix typo

Pull Request - State: closed - Opened by jin-saltandpepper 3 months ago - 2 comments

#522 - \gamma_{yzz} appears twice

Issue - State: closed - Opened by jin-saltandpepper 3 months ago - 2 comments

#521 - Type Mismatch and Segmentation Fault in comm.F90 Using include 'mpi.h' in GNU Fortran (GCC) 12.3.0

Issue - State: open - Opened by stefan-wolfsheimer 4 months ago - 1 comment

#520 - Is the Hamiltonian of wannier90 an orthogonal basis？

Issue - State: closed - Opened by woyolo990422 4 months ago - 1 comment

#519 - User specified list of k-points for the band structure calculation

Pull Request - State: closed - Opened by npaulish 5 months ago - 1 comment

#518 - Small fixes for variable allocation

Pull Request - State: closed - Opened by npaulish 5 months ago - 3 comments

#517 - auto projections using libwannier90

Issue - State: closed - Opened by simonganne01 6 months ago - 2 comments

#516 - Development branch compilation error Cannot rename module file ‘w90_constants.mod0’ to ‘w90_constants.mod’: No such file or directory

Issue - State: closed - Opened by deKeijzer 6 months ago - 1 comment

#515 - Fermi surface calculation problem

Issue - State: closed - Opened by DFTsher 6 months ago - 1 comment

#514 - develop branch doesn't generate `libwannier.a`.

Issue - State: closed - Opened by hongyi-zhao 6 months ago - 3 comments

#513 - Larger relative errors for some of the tests when compiling with LLVM based intel oneapi compilers.

Issue - State: closed - Opened by hongyi-zhao 7 months ago - 5 comments

#512 - Some of the parallel benchmark tests of the `develop` branch failed.

Issue - State: closed - Opened by hongyi-zhao 7 months ago - 1 comment

#511 - Inquiry on Calculating Berry Curvature in 3D Brillouin Zone Using Wannier90

Issue - State: open - Opened by Weian-Guo 7 months ago
Labels: question

#510 - make write_rmn parallel

Pull Request - State: closed - Opened by JeromeCCP9 7 months ago - 1 comment

#509 - write_rmn broken with MPI

Issue - State: closed - Opened by jaemolihm 7 months ago - 2 comments
Labels: bug

#508 - SCDM control WF centers

Issue - State: open - Opened by Lijiuyin 7 months ago
Labels: question

#507 - Python 3.11 complains about invalid escape sequence in `test-suite/tools/parsers/parse_wpout.py`

Issue - State: closed - Opened by merkys 8 months ago - 5 comments

#506 - add more whitespace checking and fixes (replaces #404)

Pull Request - State: closed - Opened by JeromeCCP9 8 months ago - 2 comments

#505 - Fix merge issue503

Pull Request - State: closed - Opened by JeromeCCP9 8 months ago

#504 - Higher-order finite difference

Pull Request - State: closed - Opened by manxkim 9 months ago - 2 comments

#503 - Parallelization of Wannier functions plotting disappeared in the latest develop branch

Issue - State: closed - Opened by npaulish 9 months ago - 6 comments

#502 - free(): invalid next size (fast)

Issue - State: closed - Opened by simonganne01 9 months ago - 1 comment
Labels: Library

#501 - move parameter tables to CSV and read into MD

Pull Request - State: closed - Opened by jimustafa 9 months ago - 5 comments

#500 - Fixed bug in writing checkpoint file in parallel mode

Pull Request - State: closed - Opened by sjhong6230 10 months ago - 2 comments

#499 - Error in wannier90 using Wien2k+wien2wannier

Issue - State: closed - Opened by shahramyalameha 10 months ago - 5 comments

#498 - Implementation of Stengel-Spaldin Functional in Wannierization

Pull Request - State: closed - Opened by sjhong6230 10 months ago - 3 comments

#497 - Error in postw90.x when calculate complex optical conductivity

Issue - State: closed - Opened by suhang20001115 10 months ago - 3 comments

#496 - Compiling question openMPI gfortran

Issue - State: open - Opened by macfenchel123 11 months ago - 1 comment

#495 - problem with xsf writing in parallel

Issue - State: closed - Opened by pleoluxbg 12 months ago - 3 comments

#493 - Use readthedocs for documentation

Pull Request - State: closed - Opened by qiaojunfeng 12 months ago - 1 comment
Labels: documentation

#491 - Update docs index page

Pull Request - State: closed - Opened by qiaojunfeng 12 months ago
Labels: documentation

#490 - Fix bounds error when assigning M matrices

Pull Request - State: closed - Opened by qiaojunfeng 12 months ago
Labels: bug

#489 - Add missing author

Pull Request - State: closed - Opened by qiaojunfeng 12 months ago

#488 - Update README.rst

Pull Request - State: closed - Opened by mostofi 12 months ago - 2 comments

#487 - Cmake

Pull Request - State: open - Opened by LecrisUT 12 months ago - 5 comments

#486 - Add mpi to `bands_plot`

Pull Request - State: closed - Opened by jiang-yuha0 12 months ago - 1 comment

#485 - Initialize github pages

Pull Request - State: closed - Opened by qiaojunfeng 12 months ago - 4 comments
Labels: documentation

#484 - Add docs versioning

Pull Request - State: closed - Opened by qiaojunfeng 12 months ago
Labels: documentation

#483 - Add markdownlint to pre-commit

Pull Request - State: closed - Opened by qiaojunfeng almost 1 year ago
Labels: documentation

#482 - Update makefile for docs

Pull Request - State: closed - Opened by qiaojunfeng about 1 year ago

#481 - Fix mkdocs deploy

Pull Request - State: closed - Opened by qiaojunfeng about 1 year ago

#480 - Fix `make docs`

Issue - State: closed - Opened by giovannipizzi about 1 year ago - 1 comment

#479 - Add linting for markdown files in mkdocs

Issue - State: closed - Opened by giovannipizzi about 1 year ago
Labels: documentation

#478 - Add documentation for IBZ

Pull Request - State: closed - Opened by giovannipizzi about 1 year ago

#477 - Fixing the python plotting scripts generated in kslice.F90

Pull Request - State: closed - Opened by mikibonacci about 1 year ago

#476 - Deploy docs on develop branch

Pull Request - State: closed - Opened by qiaojunfeng about 1 year ago

#475 - Support for multiple version of the documentation

Issue - State: closed - Opened by giovannipizzi about 1 year ago - 2 comments
Labels: documentation

#474 - Call mpi_finalize in the end of postw90 dry run

Pull Request - State: closed - Opened by npaulish about 1 year ago

#473 - Fix issue with parallel build (missing dependency in Makefile)

Pull Request - State: closed - Opened by mikibonacci about 1 year ago

#472 - Fix the issue of parallel compilation of Wannier90

Pull Request - State: closed - Opened by hongyi-zhao about 1 year ago - 1 comment

#471 - Units of `zona`

Issue - State: open - Opened by verena-neufeld about 1 year ago
Labels: question

#470 - Migrate user guide/examples to mkdocs

Pull Request - State: closed - Opened by qiaojunfeng about 1 year ago

#469 - Fix/segfault hamiltonian get hr

Pull Request - State: closed - Opened by mikibonacci about 1 year ago

#468 - Add documentation after code refactoring and new library mode

Issue - State: open - Opened by giovannipizzi about 1 year ago
Labels: Library, documentation

#467 - Add back tests for library

Issue - State: closed - Opened by giovannipizzi about 1 year ago - 1 comment
Labels: Library

#466 - Merge the new library interface

Pull Request - State: closed - Opened by JeromeCCP9 about 1 year ago

#465 - pw2wannier: encapsulation of compute_amn and compute_mmn for use elsewhere in QE

Issue - State: open - Opened by JeromeCCP9 about 1 year ago - 1 comment
Labels: enhancement

#464 - Contributing.md

Issue - State: open - Opened by jryates about 1 year ago

#463 - Order of projections in nnkp file

Issue - State: open - Opened by stepan-tsirkin about 1 year ago - 2 comments
Labels: enhancement, help wanted, question

#462 - .dylib file on M1 Mac

Issue - State: closed - Opened by verena-neufeld about 1 year ago - 1 comment

#461 - Issue with Parallel Compilation of Wannier90.

Issue - State: closed - Opened by hongyi-zhao about 1 year ago - 3 comments
Labels: bug, Compilation

#460 - [Feature request] Input tag to allow user specified list of k-points for band structure

Issue - State: closed - Opened by npaulish about 1 year ago - 1 comment
Labels: enhancement

#459 - Developing the nerwann module to calculate thermomagnetic coefficients

Pull Request - State: open - Opened by Emad-Rezaei over 1 year ago - 1 comment

#458 - Missing `library_interface` interface

Issue - State: closed - Opened by LecrisUT over 1 year ago - 1 comment
Labels: enhancement, Library

#457 - Allow for `1D` inputs

Issue - State: open - Opened by LecrisUT over 1 year ago
Labels: enhancement

#456 - Fix typo in tutorial about Tungsten

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

#455 - Design of `library_interface.F90`

Issue - State: closed - Opened by LecrisUT over 1 year ago - 2 comments
Labels: enhancement, Library

#454 - Cmake

Pull Request - State: closed - Opened by LecrisUT over 1 year ago - 10 comments

#453 - Fails to run postproc_setup for a slab of height 1

Issue - State: closed - Opened by Matt-Ord over 1 year ago - 1 comment

#452 - Parallelization of band structure calculation

Issue - State: closed - Opened by mywangbit over 1 year ago
Labels: enhancement

#451 - wannier90 to calculate Lindhard response function

Issue - State: closed - Opened by aali28 over 1 year ago - 1 comment
Labels: question

#450 - Fixing typo in Omega_I

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

#449 - Linear optical response and second-harmonic generation implementation & incorporation of many-body excitonic effects into the linear and quadratic optical responses

Pull Request - State: open - Opened by peio-gg over 1 year ago

GitHub / wannier-developers/wannier90 issues and pull requests