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

Merged
merged 75 commits into from
Jan 15, 2025
Merged

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

merged 75 commits into from
Jan 15, 2025

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JeromeCCP9
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  • large number of minor corrections and fixes
  • change from c++ to c header file for library
  • changes to (gnu)make system
  • first steps in soname-ing of dynamic libs
  • moves all writing routines to plot(), eg, write_r2mn, etc
  • library document (first draft?)
  • projector handling in library case changed
  • changes to f90wrap python interface
  • various extra tests

In overview, this batch of commits does not complete v4.0, but updates devel with a large number of corrections, cleanups and extensions.

Jerome Jackson and others added 30 commits January 15, 2025 11:42
make write_rmn parallel
315db27
correct comment line
6010e55
parallelize write_r2mn; move write_rmn from hamiltonian.F90 to plot.F90
8759e44
add test for write_rmn
1686eed
fixup loop limits in parallelisation of plot (small changes needed af…
9e5d400 
…ter merge)

fixes issue 503
Revert "deactivate c_interface (f90 std)"
a880f2a 
This reverts commit 7105370.
correct some missed initialisations
dcd13a6
avoid disentanglement if not appropriate
8144d85
update and corrections to library and C interface (adds gkpb output)
a5d9213
set u_matrix_opt to one when num_bands = num_wann
16941ba
w90_get_proj call returns detailed projector info
3387f11 
also changes to parse projector definition using library interface:
projector strings and bohr/random keywords accepted
delete removal of non-existant file (docs reorg)
5a945fa
move extra functions into their own library
ad06212
require the MPI communicator to be set using its own specific function
a6ebc04
rework testing communicator validity (including serial case)
e428a30
@sstgfbc
Modify serial python example to match current interface
349905b
comment on error parameter in comms.F90
25e4f65
@sstgfbc
Attempt to annotate dynlib by comms library it was built with.
5ba539a
@sstgfbc
Initial attempt to add w90py target to main makefile for python build
d7a237b
@sstgfbc
Bug fix serial python build
8bf07e7
@sstgfbc
Add F90wrap to most of the config make.inc's
b6d9cc5
@sstgfbc
Update python for MPI build
ca8bf73
use consistent string length for error message variable
9cbfc20 
also various unimportant initialisations
remove unused arg in overlap_read
7352346
cause prterr function to flush error stream before returning
5ba477c
add logic to read total number of bands (to be used with exclude_bands)
7028621
cleanup set_atoms and move projector read to _read_special()
cb63df0 
(and allow projector definition to be skipped)
move header printout to library_interface
a0d5ba9
remove some unused variables from kmesh.F90
9eacd6a
code cleanup and removal of appendix 'io_extra_type'
8943d8f
Jerome Jackson added 19 commits January 15, 2025 11:48
remove renamed libraries in target veryclean
c4c4c69
abandon libwannier90_extra
df2424a 
_extra previously contained some "extra" functions not intended
for general use; too confusing for users so folded back into
libwannier90
Update required in testcode setup
8aef6ed 
testcode2: replace use of obsolete pipes module (pipes.quote -> shlex.quote)
add link for completed checkpoint test
70d45f9
fix libv2-demo2 bug
cc6e73d
adopt sensible library names
501a655 
libwannier90 -> serial compilation
libwannier90_mpi -> parallel case
gitignore some test output files
c60031f
avoid "make tests" running parallel test for serial build
29647b1
remove obsolete travisci make.inc
bf61c53
correct higher order shells printout
561c310
remove excessive empty space in testcode output
64dc532
slightly clarify build instructions
4edf1f0
gitignore profile outputs
c1b990b 
also remove profile outputs with veryclean
corrects an unclear comment
4149913
add back library-mode-test with new library
5c56afc
update gitignore
374296c
update test makefile
1174c97
fixup whitespace
cc21f4d
fixes bug in parallel checkpoint read
5bf85ed 
edge cases allow u_matrix_opt to be uninitialised on non-root ranks
fixed by broadcasting at read always
jryates
jryates approved these changes Jan 15, 2025
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Big PR - but I have looked through all of this with Jerome.

@jryates jryates merged commit 7f40c3c into develop Jan 15, 2025
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@jryates jryates deleted the libwork2 branch January 15, 2025 19:21
This was referenced Jan 15, 2025
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@JeromeCCP9 JeromeCCP9 mentioned this pull request Jan 17, 2025
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@jryates jryates jryates approved these changes

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@JeromeCCP9 @jryates @sstgfbc