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1203 Commits

Author SHA1 Message Date
Marek Nečada 0313d3b4ad vswf set specification support for "single particle type" scripts 2022-06-23 09:12:27 +03:00
Marek Nečada cfd25c6218 Constant T-matrix example add symmetries
continuous-integration/drone/push Build is failing Details 
This should work, but it douesn't. This is obviously a bug.
 2022-06-22 12:36:12 +03:00
Marek Nečada 8df02429d5 Initial example with manually specified constant T-matrix 2022-06-22 12:36:12 +03:00
Marek Nečada 5086e42353 argproc don't convert --vswf-set arguments directly to BaseSpec 
BaseSpec is currently not picklable, and we want to be able to save
the command line arguments used.

Hence we first save the ilist as tuple instead.
 2022-06-22 12:36:12 +03:00
Marek Nečada 74d72100d4 Fix typos in argproc.py, metavars to "labeled" parameters 2022-06-22 12:36:12 +03:00
Marek Nečada ccfb13a15c argproc.py WIP constant t-matrix, mutual exclusivity checks 2022-06-22 12:36:12 +03:00
Marek Nečada 68d894ec96 WIP argproc.py constant T-matrix 2022-06-22 12:36:12 +03:00
Marek Nečada 8a2d4a2969 Forgotten source catch_aux.C
continuous-integration/drone/push Build is failing Details
2022-06-22 12:33:48 +03:00
Marek Nečada d062ec4da9 Forgotten header lattice_types.h 2022-06-22 12:33:48 +03:00
Marek Nečada cd1406d23f argproc.py: enable manual specification of BaseSpec 2022-06-22 12:33:48 +03:00
Marek Nečada 4c0453a865 Nicer BaseSpec.__repr__() for BaseSpec(lMax=...) 2022-06-22 12:33:48 +03:00
Marek Nečada f0d0e48876 BaseSpec.__repr__() 2022-06-22 12:33:48 +03:00
Marek Nečada 6ddcc4cfcf BaseSpec constructor docs 2022-06-22 12:33:48 +03:00
Marek Nečada cf4b9cb52b Comments, doxygen 
Remove old (not valid anymore) comments from vswf.h

Doxygenise translations_dbg.h
 2022-06-22 12:33:48 +03:00
Marek Nečada ffb4bab365 Dummy (zero) T-matrix generator 2022-06-22 12:33:48 +03:00
Marek Nečada 487bc25aaf VSWF fill test, fix memory issue 2022-06-22 12:33:48 +03:00
Marek Nečada 87079dd09b Missing include 2022-06-22 12:33:48 +03:00
Marek Nečada 5dba7acd40 Indexing.h C++ compatibility; flag C++ incompatible headers. 2022-06-22 12:33:48 +03:00
Marek Nečada d43ca9026b Restructure headers to ensure ewald.h C++ compatibility 2022-06-22 12:33:48 +03:00
Marek Nečada 31a1094d08 vectors.h explicit type conversions for C++ compatibility 2022-06-22 12:33:48 +03:00
Marek Nečada 0aab207ab0 extern "C" in headers 2022-06-22 12:33:48 +03:00
Marek Nečada 45dba25b3c Introduce testing witch catch2 (no runtime tests yet) 2022-06-22 12:33:48 +03:00
Marek Nečada 5af1fd7734 Replace "complex" with "_Complex" in headers 
Needed for compatibility with C++ (in which "complex" is
a template).
 2022-06-22 12:33:48 +03:00
Marek Nečada d640176d62 Expressing VSWF in terms of SSWF 2022-06-22 12:33:48 +03:00
Marek Nečada bac3c3276d Indexing documentation, pedantic use of qpms_y_sc_t 2022-06-22 12:33:48 +03:00
Marek Nečada 7e318fc6cd Remove duplicit function declaration. 
qpms_scatsysw_scattered_field_basis()
 2022-06-22 12:33:48 +03:00
Marek Nečada 9e9f70cf65 analysis: fix symmetry group info 2022-06-22 12:33:48 +03:00
Marek Nečada 030a96d56f Analysis script also for finiterectlat constant driving results 2022-06-22 12:33:48 +03:00
Marek Nečada 2c12d28c70 Expose more testing functions via cython api. 2022-06-22 12:33:48 +03:00
Marek Nečada fed391b20c analysis.py: fix duplicities in position mapping due to rounding errors 2022-06-22 12:33:48 +03:00
Marek Nečada 679ee72bee Helper class to analyse results of finiterectlat-modes.py 2022-06-22 12:33:48 +03:00
Marek Nečada dc0d030ef0 WIP fixing some example scripts 2022-06-22 12:33:48 +03:00
Marek Nečada 798d6e7943 Move old cython translation_calculator wrapper 2022-06-22 12:33:48 +03:00
Marek Nečada 7599c22d06 Attempt to fix the Ewald sum SSWF phase bug 2022-06-22 12:33:48 +03:00
Marek Nečada 788a990a29 Revert scatsystem cython parallelisation. 
It didn't work correctly on my laptop.
This must be reviewed later, as the waiting is annoying.
 2022-06-22 12:33:48 +03:00
Marek Nečada 1e5418e7d0 Dirty fix of the otherwise non-literal arrays. 2022-06-22 12:33:48 +03:00
Marek Nečada a66dd24f89 Cython evaluation of "normal" and Ewald-summed SSWF 2022-06-22 12:33:48 +03:00
Marek Nečada 94e218c459 ScatteringSystem, ... definitions to pxd file 2022-06-22 12:33:48 +03:00
Marek Nečada 3a8e5b99cb SSWF evaluation functions for debugging Ewald sum. 2022-06-22 12:33:48 +03:00
Marek Nečada 6ccd785164 Additional phase factors in Ewald sum for debugging 2022-06-22 12:33:48 +03:00
Marek Nečada e486e04e2f WIP documentation on phase/normalisation implementation. 2022-06-22 12:33:48 +03:00
Marek Nečada fd588b7c02 Ewald summation consistency test for lattice basis fields. 
In-plane test currently passes, out-of-plane does not.
 2022-06-22 12:33:48 +03:00
Marek Nečada 2cef16834a finiterect-constant-driving more metadata output 2022-06-22 12:33:48 +03:00
Marek Nečada c0ee750f5d Remove bugs of removed code from BUGS.rst. 
Some of the other bugs might have been already fixed
as well, this has to be reviewed, and also doxygenised.
 2022-06-22 12:33:48 +03:00
Marek Nečada 8abe7e3357 Enable separation of long- and short-range of Ewald sum in python 2022-06-22 12:33:48 +03:00
Marek Nečada 5fdbb362a3 Fix prange race conditions. 2022-06-22 12:33:48 +03:00
Marek Nečada 478b010a15 "Basis fields" for finite systems. 
There seem to be race conditions in the prange'd cython parts.
 2022-06-22 12:33:48 +03:00
Marek Nečada 9e350cdac6 "Basis fields" for finite systems 2022-06-22 12:33:48 +03:00
Marek Nečada f9620e1d11 Fix saving lists of arrays with recent versions of numpy 2022-06-22 12:30:02 +03:00
Marek Nečada 5e4f9130fb Disable "hard" examples in CI 2022-06-21 15:13:20 +03:00