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Merge the new library interface #466

Merged
merged 188 commits into from
Feb 15, 2024
Merged

Merge the new library interface #466

merged 188 commits into from
Feb 15, 2024

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JeromeCCP9
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Merge of significant code changes/refactoring made in development of a parallel library interface. This merge maintains all existing functionality of the wannier90.x and postw90.x executables, and users should not find any difference in behaviour (tests in test suite pass).

major changes

  • significant code refactoring with explicit argument passing
  • new type structure throughout
  • introduction of parallel library
  • new error handling mechanism (library does not terminate execution of calling program)
  • significantly changed variable reading system

outstanding changes

  • documentation to be added
  • cmake mechanism to be added alongside existing "make" system
  • possibility of unfound bugs/unexpected behaviour as testing continues

This merge is the result of a CCP9 project by Jerome Jackson, Barry Searle, Leon Petit at STFC.

sstgfbc and others added 30 commits June 1, 2022 09:55
@sstgfbc
Add initialisation values to types and remove from the read routines
43f094e
@sstgfbc
Add initialisation to old wannier_lib
1c9cbf0
@sstgfbc
add BGS lib interface (work in progress)
5d4d73d
@sstgfbc
Change some seedname len=50 to len=* to avoid some python runtime errors
474808d
@sstgfbc
Copy global initialisations from wannier_prog into lib interface type
7602d5d
@sstgfbc
w90stat_type is only used in comms module and confuses f90wrap so make
1421144 
it private
@sstgfbc
Put comm back into wrapper function in library interface
0c3d439
@sstgfbc
Add library interface to kmesh_get
94ee858
@sstgfbc
Overlap interface without disentangle needed u_matrix
14dff0b
@sstgfbc
Wannierise wrapper call needs the M and U matrices
536cd88
@sstgfbc
Try and separate transport and plot types in library
a6c07c6
@sstgfbc
Add a_matrix to overlap_read in library for use by disentangle
963350f
@sstgfbc
Separate time printing from each subroutine call
35bc313
@sstgfbc
Add subroutine for plotting to library interface
67d1a42
@sstgfbc
Add u_matrix_opt to wannierise (will be generated by disentangle)
a45678c
@sstgfbc
Add routine to write checkpoint files
88d97bb
@sstgfbc
Add library interface to transport
eaecf37
@sstgfbc
Fix missing 'use' in checkpoint
c76dd30
@sstgfbc
add make rule for library_inteface
7bd2c89
@sstgfbc
Add f90wrap example building code to repository
7c98756
@sstgfbc
Correct name of abort code in serial build
08d999a
@sstgfbc
Add example python scripts to experimental f90wrap directory
c2b65fa
@sstgfbc
Set iprint to 0 for other MPI ranks in library
82eb329
@sstgfbc
Correct mpi example to match current python moduel name
5b13a56
@sstgfbc
Fix import in mpi-example
562a36c
@sstgfbc
Fix format specifier in utility_diagonalise
2addfee
@sstgfbc
f90wrap can't handle array initialisation in types. Move kslice init
4f6b2e7 
to reader routine
@sstgfbc
move read in_file to main()
1f76f09
@sstgfbc
assign a var before it is used
c2c1cb4
@sstgfbc
define disentanglement variable on non-root ranks
9dd1714
Jerome Jackson added 21 commits February 6, 2024 10:58
correct a parallel logic error
9746e54
small changes/cleanup
49415ec
remove some confusion around m_matrix names
e0a4a7c
avoid polluting namespace with dp
865bddf
no need to make kmesh before writing nnkp_file (standalone function)
6d66178
read spinors must preceed read projections
f35e8b3
fix svd_omega pllel hang
e9b5f1a
Revert "comment out c_interface to avoid need for std=f2018"
ca31306 
This reverts commit 63fc650.
small changes for handling special vars
39e462c
add some simple library uses
5e0bf8f
regress keyword check change
b130cc6
move some functions out of the library and rename lib functions
a2d6dc3
deactivate c_interface (f90 std)
7105370
small bugfix in lib
8fbd3f9
remove clutter
e913e23
Revert "b-vec search method must allow arbitrary k order"
7ff6d48 
This reverts commit 3a37828.
fixup
1bc809e
return gkpb
3ab5b5c
restore printout parallel/serial
7737ee2
correct nnkp logic
394b23a
update github workflow (remove test of obsolete lib)
002704b
This was referenced Feb 15, 2024
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giovannipizzi
giovannipizzi approved these changes Feb 15, 2024
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Thanks! Awesome work. Let's get this merged, and we'll iron out any issue in the next weeks!

@giovannipizzi giovannipizzi merged commit 6629476 into develop Feb 15, 2024
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@giovannipizzi giovannipizzi deleted the libdev-interface branch February 15, 2024 16:33
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@JeromeCCP9 @giovannipizzi @sstgfbc