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apps
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Start restructuring the directory tree
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2019-06-17 17:25:44 +03:00 |
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data
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Precompiled tabulated version of gaunt coeffs + tests.
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2018-02-12 23:39:51 +00:00 |
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tests
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Merge branch 'newnorm'
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2019-07-14 21:01:31 +03:00 |
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BUGS.rst
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Wrong radial part of longitudinal waves -> BUGS file
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2018-02-04 22:23:02 +00:00 |
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CMakeLists.txt
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New qpms_normalisation_t also in scatsystem.c; python module now
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2019-07-14 20:56:23 +03:00 |
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__init__.py
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Irrep generating function to a module (end of ipynb copy-pasting)
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2018-09-22 04:29:30 +03:00 |
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assert_cython_workaround.h
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The calculator module now works in python
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2017-04-26 14:12:29 +03:00 |
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bessel.c
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Translation operators with the new qpms_normalisation_t
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2019-07-12 15:07:15 +03:00 |
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bessels.c
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A switch safety default statement.
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2018-08-27 07:50:37 +03:00 |
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bessels.h
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Fix comments and limits (at least I think it's a fix)
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2018-05-14 15:58:32 +00:00 |
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constants.py
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constants.py: unit conversions
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2018-12-25 22:15:23 +02:00 |
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error.c
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Debug message types
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2019-03-27 09:25:47 +02:00 |
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ewald.c
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Doxygen, TODO list.
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2019-06-27 16:42:35 +03:00 |
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ewald.h
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Doxygen, TODO list.
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2019-06-27 16:42:35 +03:00 |
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ewald_legacy.c
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Rename ewald3_constants, move legacy code
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2018-12-21 19:31:45 +00:00 |
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ewaldsf.c
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ewald.c fix new init memory management.
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2018-12-11 11:09:38 +00:00 |
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gaunt.c
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The calculator module now works in python
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2017-04-26 14:12:29 +03:00 |
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gaunt.h
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Precompiled tabulated version of gaunt coeffs + tests.
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2018-02-12 23:39:51 +00:00 |
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gaunt_precompiled.c
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Precompiled tabulated version of gaunt coeffs + tests.
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2018-02-12 23:39:51 +00:00 |
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groups.h
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Move some legacy code from qpms_types.h to normalisation.h; to be pruned later.
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2019-07-14 09:48:29 +03:00 |
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hexpoints.py
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Fix memory corruption, python package installability
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2018-05-15 14:37:05 +03:00 |
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hexpoints_c.pyx
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Fix memory corruption, python package installability
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2018-05-15 14:37:05 +03:00 |
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indexing.h
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Implement uvswf plane wave.
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2019-07-15 13:00:47 +03:00 |
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kahansum.h
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Kahansum fix header
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2018-05-14 18:35:28 +00:00 |
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konvence
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Types for vswfs
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2017-12-17 17:07:19 +00:00 |
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latticegens.c
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Replace PGEN_NEWR flag with PGEN_OLD_R with the opposite meaning.
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2019-06-27 12:15:34 +03:00 |
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lattices.h
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Doxygen
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2019-06-27 12:17:48 +03:00 |
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lattices2d.c
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Fix reciprocal basis in lattices2d.c. New ewaldshift test gives results consistent with the legacy code.
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2018-12-11 22:22:25 +00:00 |
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lattices2d.py
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nd generalisation of function for reciprocal basis
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2017-08-03 08:11:28 +00:00 |
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legacy.py
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Fix of the previous
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2017-05-08 20:20:57 +03:00 |
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legendre.c
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Redefine qpms_pitau_get to always use the "power" normalisation.
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2019-07-11 14:24:27 +03:00 |
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lrhankel_recspace_dirty.c
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Fix comments and limits (at least I think it's a fix)
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2018-05-14 15:58:32 +00:00 |
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modules.rst
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Description of the modules, todos, remove unused imports.
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2017-07-11 11:57:03 +03:00 |
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normalisation.h
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Move some legacy code from qpms_types.h to normalisation.h; to be pruned later.
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2019-07-14 09:48:29 +03:00 |
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own_zgemm.c
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Try whether Triton behaves better if the parallelized code uses no OpenBLAS.
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2019-03-29 13:17:28 +02:00 |
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parsing.c
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Separate double parsing functions.
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2019-06-20 06:27:08 +03:00 |
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parsing.h
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Separate double parsing functions.
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2019-06-20 06:27:08 +03:00 |
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proftest.c
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Axes bugfix
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2017-05-03 08:08:58 +03:00 |
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přehled.md
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Bessel transform mathematica results etc.
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2018-01-15 15:14:15 +02:00 |
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qpms_c.pyx
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Access BaseSpec normalisation convention; minor tweaks
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2019-07-22 12:25:57 +03:00 |
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qpms_cdefs.pxd
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Access BaseSpec normalisation convention; minor tweaks
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2019-07-22 12:25:57 +03:00 |
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qpms_error.h
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linewrap long macros
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2019-07-15 13:58:55 +03:00 |
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qpms_p.py
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Ensure dimensionality in reading/processing W-files
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2019-07-05 14:23:31 +03:00 |
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qpms_specfunc.h
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Rewrite vswf.c to use the new qpms_normalisation_t
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2019-07-11 16:57:15 +03:00 |
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qpms_types.h
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Definition of a structure specifying any 3D point groups.
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2019-07-16 16:05:17 +03:00 |
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qpmsblas.h
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Try whether Triton behaves better if the parallelized code uses no OpenBLAS.
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2019-03-29 13:17:28 +02:00 |
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scatsystem.c
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ss irrep acked translation matrix attempt
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2019-07-22 01:08:41 +03:00 |
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scatsystem.h
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ss irrep acked translation matrix attempt
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2019-07-22 01:08:41 +03:00 |
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scattering.py
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Fix memory corruption, python package installability
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2018-05-15 14:37:05 +03:00 |
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scripts_common.py
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Define particle / T-matrix specifications as namedtuples.
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2017-07-18 16:07:31 +03:00 |
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symmetries.c
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Tag symmetries.c with non-implemented macros etc.
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2019-07-14 09:33:30 +03:00 |
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symmetries.h
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Roundoff error cleaning for zeros.
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2019-03-06 17:50:11 +00:00 |
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symmetries.py
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Deterministic ordering of irreps in generated C structures
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2019-03-13 23:13:41 +02:00 |
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test_gaunt.c
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Precompiled tabulated version of gaunt coeffs + tests.
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2018-02-12 23:39:51 +00:00 |
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test_translations.c
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generalise translations; does not give right values yety
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2018-02-08 05:01:41 +02:00 |
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test_translations2.c
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generalise translations; does not give right values yety
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2018-02-08 05:01:41 +02:00 |
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test_translations_xu_multipliers.c
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"fix" the q ranges for the B coefficients in translations.c
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2018-03-07 21:32:05 +02:00 |
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test_vswf_pitau.c
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Rozbil jsem to, jdu domů.
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2018-01-30 01:09:48 +02:00 |
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testcases_taylor.REMOVED.git-id
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generalise translations; does not give right values yety
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2018-02-08 05:01:41 +02:00 |
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timetrack.py
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Move time tracking functions to separate file.
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2017-05-10 11:43:11 +03:00 |
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tiny_inlines.h
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Implement LR part of 1D in 3D Ewald sum along z-axis; compiles, untested
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2018-11-24 12:51:57 +00:00 |
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tmatrices.c
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Avoid silent crashing of TMatrixInterpolator.__cinit__()
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2019-07-16 14:06:55 +03:00 |
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tmatrices.h
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Avoid silent crashing of TMatrixInterpolator.__cinit__()
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2019-07-16 14:06:55 +03:00 |
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tmatrices.py
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Get rid of dependency on Moble's quaternions.
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2019-07-21 23:37:25 +03:00 |
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translations.c
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Error on (temporarily) unsupported normalisations.
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2019-07-22 11:22:21 +03:00 |
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translations.h
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ss build translation matrix: enable other Bessel funcs.
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2019-07-21 21:14:11 +03:00 |
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trivialgroup.c
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Fix group C source generation; hard-coded trivial group.
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2019-03-02 21:51:49 +00:00 |
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types.py
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separate C header file for types
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2017-12-17 17:02:58 +02:00 |
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vecprint.c
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indent
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2018-05-06 19:13:10 +00:00 |
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vectors.h
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Implement uvswf plane wave.
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2019-07-15 13:00:47 +03:00 |
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vswf.c
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Implement uvswf plane wave.
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2019-07-15 13:00:47 +03:00 |
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vswf.h
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WIP cython wrappers for plane waves in scatsys
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2019-07-15 16:36:37 +03:00 |
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wigner.c
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Fix call arguments at qpms_vswf_irot_elem_from_irot3()
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2019-02-25 21:39:20 +02:00 |
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wigner.h
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Get rid of dependency on Moble's quaternions.
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2019-07-21 23:37:25 +03:00 |
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