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ENH: add average structure - #116

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flokno wants to merge 11 commits into

mainfrom

fk_add_average_structure

Open

ENH: add average structure#116
flokno wants to merge 11 commits into
mainfrom
fk_add_average_structure

Commits on Dec 12, 2024
- average_structure | add from tdep-devel
  flokno
  committed
  1efe2a3
- average_structure | sanity check and graceful exit when no internal degrees of freedom are found
  flokno
  committed
  d5eae40
Commits on Oct 7, 2026
- average_structure | use global optimization flags, fix Makefile deps, fix help text
  
  flokno
  and
  claude
  committed
  b6e84fd
- average_structure | add test for symmetry-projected average structure
  
  flokno
  and
  claude
  committed
  16a8163
- average_structure | make infile.refposcar optional and check it against infile.ucposcar
  
  flokno
  and
  claude
  committed
  6454e16
- average_structure | check that --stride is a positive integer
  
  flokno
  and
  claude
  committed
  6492e5a
- average_structure | write the unchanged structure when there are no internal degrees of freedom
  
  flokno
  and
  claude
  committed
  ebfac86
- average_structure | rebuild main.o and options.o when their sources change
  
  flokno
  and
  claude
  committed
  08a98b6
- average_structure | remove unused npt option, warn that infile.lattice is ignored
  
  flokno
  and
  claude
  committed
  164370c
- average_structure | add documentation
  
  flokno
  and
  claude
  committed
  f684624
- average_structure | link libolle statically like the other codes
  
  flokno
  and
  claude
  committed
  046a9d7