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V4 - #657

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JeromeCCP9 merged 14 commits into
developfrom
v4
Jul 28, 2026
Merged

V4#657
JeromeCCP9 merged 14 commits into
developfrom
v4

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@JeromeCCP9

@JeromeCCP9 JeromeCCP9 commented Jul 27, 2026

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collection of small fixes.

  • doc improvements
  • corrections to the "input file dump" mechanism (to avoid writing zero'd projection files)
  • revived make machinery for the library test cases
  • refreshed the c++ code library test case & add MPI support
  • correction to the default MPI decomposition behaviour when distk not supplied (now serialised instead of duplicated)
  • updated the README.rst
  • set in-code version number to 4.0.0

These commits contains fixes to some error handling omissions & makefile changes suggested by claude/opus4.8 (JJ) & some other small errors reported by chatgpt (JRY).

reasonable for v4.0.0

- correct .win file writing (fix incorrect exit syntax)
- correct location of projection matrix write (library mode file dump)

also some minor fixes:

- documentation corrections
- error handling fixes

fixes #634
all k-points assigned to rank 0, serialising the calculation instead of
curent duplication.

corrects a bug that non-root ranks did not have a copy of the default dist-k
distribution array.
@JeromeCCP9 JeromeCCP9 modified the milestone: v4.0 Jul 27, 2026
@JeromeCCP9
JeromeCCP9 merged commit 5fc2d5f into develop Jul 28, 2026
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2 participants