dc0d030ef0
WIP fixing some example scripts
2022-06-22 12:33:48 +03:00
798d6e7943
Move old cython translation_calculator wrapper
2022-06-22 12:33:48 +03:00
7599c22d06
Attempt to fix the Ewald sum SSWF phase bug
2022-06-22 12:33:48 +03:00
788a990a29
Revert scatsystem cython parallelisation.
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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
1e5418e7d0
Dirty fix of the otherwise non-literal arrays.
2022-06-22 12:33:48 +03:00
a66dd24f89
Cython evaluation of "normal" and Ewald-summed SSWF
2022-06-22 12:33:48 +03:00
94e218c459
ScatteringSystem, ... definitions to pxd file
2022-06-22 12:33:48 +03:00
3a8e5b99cb
SSWF evaluation functions for debugging Ewald sum.
2022-06-22 12:33:48 +03:00
6ccd785164
Additional phase factors in Ewald sum for debugging
2022-06-22 12:33:48 +03:00
e486e04e2f
WIP documentation on phase/normalisation implementation.
2022-06-22 12:33:48 +03:00
fd588b7c02
Ewald summation consistency test for lattice basis fields.
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In-plane test currently passes, out-of-plane does not.
2022-06-22 12:33:48 +03:00
2cef16834a
finiterect-constant-driving more metadata output
2022-06-22 12:33:48 +03:00
c0ee750f5d
Remove bugs of removed code from BUGS.rst.
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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
8abe7e3357
Enable separation of long- and short-range of Ewald sum in python
2022-06-22 12:33:48 +03:00
5fdbb362a3
Fix prange race conditions.
2022-06-22 12:33:48 +03:00
478b010a15
"Basis fields" for finite systems.
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There seem to be race conditions in the prange'd cython parts.
2022-06-22 12:33:48 +03:00
9e350cdac6
"Basis fields" for finite systems
2022-06-22 12:33:48 +03:00
f9620e1d11
Fix saving lists of arrays with recent versions of numpy
2022-06-22 12:30:02 +03:00
5e4f9130fb
Disable "hard" examples in CI
2022-06-21 15:13:20 +03:00
03e5be17f9
Add bc to CI common prerequisities (required to run examples)
continuous-integration/drone/push Build was killed
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2022-06-21 09:54:24 +03:00
74ce35605b
Run some working examples in CI
continuous-integration/drone/push Build is failing
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2022-06-21 09:41:37 +03:00
2a85b16347
sympy fix deprecated cyclic printing init
continuous-integration/drone/push Build is passing
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2022-06-21 09:35:36 +03:00
ac0d322246
Initial qpms version metadata in library and output files
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continuous-integration/drone/push Build is passing
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Merge branch 'versioning'
2022-06-21 08:53:18 +03:00
a1472f3db6
Version metadata into output files
continuous-integration/drone/push Build is failing
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2022-06-21 08:50:12 +03:00
260b053102
Fix __version__, pdf annotate function
2022-06-21 08:49:23 +03:00
78992188fd
Initial version info in the C library
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continuous-integration/drone/push Build is failing
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Cmake modules taken from https://github.com/rpavlik/cmake-modules
see also https://stackoverflow.com/q/1435953
2022-06-21 06:25:22 +03:00
e7f7cd38d2
Trustworthier source for zbessel submodule
continuous-integration/drone/push Build is passing
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2022-06-16 07:41:32 +03:00
b525c66043
Initial CI workflow for Drone
continuous-integration/drone/push Build is passing
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2022-06-16 02:25:17 +03:00
e69b927ec3
List of public mirrors
2022-06-10 12:43:16 +03:00
2731a87ef7
Installation on Android.
2022-06-07 07:07:37 +03:00
3a34effe34
Don't import qpms_p in __init__, remove scipy from install dependencies
2022-06-07 06:10:24 +03:00
1aac5de903
Replace scipy.constants with own constants module.
2022-06-07 05:55:36 +03:00
87c2fd24fe
Use detected libraries in CMakeLists.txt instead of hardcoded ones.
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Should fix some issues while building/linking libqpms.so;
still needs to be somehow done in the Python part as well.
2022-06-06 12:07:25 +03:00
aea0afee15
Fix unitialised diagonal blocks in full modeproblem matrix.
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The bug in qpms_scatsysw_build_modeproblem_matrix_full()
via qpms_scatsysw_scatsyswk_build_modeproblem_matrix_full()
affected finite-size arrays: instead of filling the diagonal
interaction blocks with zeros, they were filled with undefined
values from a superfluous zgemm() call.
2021-12-21 11:36:58 +02:00
77a3566aba
Fix MaterialInterpolator memory issue
2021-10-27 23:51:54 +03:00
24a6ea01d7
Include vlen in the solver (yet another regression from 087cd1c)
2021-09-21 09:59:26 +03:00
50a5aa11a6
Add residual to solver (fix regression from 087cd1c)
2021-09-15 16:46:13 +03:00
572e15edbb
Merge branch 'python_tmg': T-matrix generators from python functions
2021-08-23 08:42:50 +03:00
b12fc991e5
Custom python T-matrix generator test.
2021-08-23 08:39:27 +03:00
a5b137847a
Custom python T-matrix generators
2021-08-22 09:01:16 +03:00
314cde1b99
BaseSpec "constructor" from C pointer.
2021-08-21 19:05:49 +03:00
80ee8b0d53
setup.py improvements
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- resolve numpy header location using numpy.get_include()
- a hack to install cython, numpy before calling setup()
(needed for cythonize() and get_include()) if necessary
- use named lists to reduce repetitions
- remove gslcblas from linker dependencies
- remove some old, commented out stuff
2021-08-08 08:02:06 +03:00
087cd1cab3
Merge branch 'beyn_pureblas'
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Getting rid of gsl_matrix and gsl_cblas dependencies in the
implementation of Beyn's algorithm. This avoids header clashes between
gsl_cblas.h and cblas.h.
2021-06-11 11:12:42 +03:00
9d556e7b23
Remove all gsl_matrix_... related code in Beyn.
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Now that pure BLAS implementation is working, this in no longer needed.
Getting rid of gsl_matrix and gsl_cblas eliminates header clashes between
GSL and other CBLAS implementations.
2021-06-11 11:11:17 +03:00
f19c590d6e
Pure BLAS Beyn: cleanup commented out GSL code
2021-06-11 11:11:17 +03:00
2be3521333
beyn pure BLAS: fix indices and strides
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Also fix amos reference in CMakeLists
2021-06-11 11:11:17 +03:00
64f77557a7
[WIP;BROKEN] Getting rid of gsl linear algebra in Beyn.
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Segfaults in LAPACKE_zgesdd.
Former-commit-id: 39ce2f70e214bfe2fba6f1ec2960139194dbc761
2021-06-11 11:11:17 +03:00
7e0d7639e8
Fix tests/CMakeLists amos reference
2021-06-09 13:28:18 +03:00
36c5d5236a
Fix CQuat.from_rotvector()
2021-02-08 08:47:40 +02:00
cf2aca7f03
Silent NAN (with warning) instead of crash for singular Bessel at zero
2020-11-17 10:57:16 +02:00
Marek Nečada
Marek Nečada
Kristian Arjas