wannier90

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Multiple `SyntaxWarning`s are thrown from `test-suite/tools/parsers/parse_wpout.py` when running tests with Python 3.11, for example: ``` test-suite/tools/parsers/parse_wpout.py:16: SyntaxWarning: invalid escape sequence '\s' near_neigh_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.]+)\s*(\d+)\s*") ```

merkys

Issue #503 contains two unrelated problems. The parallelisation of the plot routine for generating xsf files was broken after a later merge that affected how the k-point distribution is handled...

JeromeCCP9

Parallelization of Wannier functions plotting disappeared in the latest develop branch

6

As I also mentioned in the email to @JeromeCCP9, even though [#370](https://github.com/wannier-developers/wannier90/pull/370) was merged, `wannier_plot` is not parallelized in the latest develop branch. Maybe there could be also other PRs...

npaulish

move parameter tables to CSV and read into MD

3

This PR moves the parameter tables from the markdown source to separate CSV files and uses [`mkdocs-table-reader-plugin`](https://timvink.github.io/mkdocs-table-reader-plugin/) to import the tables from the CSV files. One advantage of this approach...

jimustafa

Hello everyone, I get the following error: "free(): invalid next size (fast)" and I have no idea what it means or how I can solve it. I am running the...

simonganne01

Allow a user specified list of k-points for the band structure calculation and add respective test case. * Add input tags `explicit_kpath` and `explicit_kpath_labels` * If `explicit_kpath_labels` and `explicit_kpath` are...

npaulish

Small fixes for variable allocation

2

* Some allocatable string variables are not allocated (progname, seedname and cpstatus in wannier_prog.F90, but there might be more for instance in postw90). With stricter compiler settings (e.g. recommended for...

npaulish

### Summary: A segmentation fault occurs in the Fortran file comm.F90 when using` include 'mpi.h'` with GNU Fortran (GCC) 12.3.0 at optimization level `-O2`. Additionally, the program does not compile...

stefan-wolfsheimer

I want to know whether the Hamiltonian of wannier90 is an orthogonal basis. This is different from the Hamiltonian of lcao of some DFT software, such as the Hamiltonian calculated...

woyolo990422

make write_rmn parallel

1

Parallelizes hamiltonian_write_rmn, avoiding needing the full m_matrix. Fixes issue #509 .

JeromeCCP9