3a34effe34
Don't import qpms_p in __init__, remove scipy from install dependencies
2022-06-07 06:10:24 +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
38a4dbfcd7
Set compiler/linker options to make cython parallelisation actually work.
2020-07-03 15:10:15 +03:00
626ffd77cd
Wrappers for testing z != 0 lattice sum related special functions.
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Former-commit-id: a6be46f81850b1c01c72ea96c141c92a98f6ace8
2020-05-22 15:44:20 +03:00
5a9219a4f6
Expose single vswf functions to cython.
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Former-commit-id: 7fd1183cdab2d6f60b446879a875dab4d673da73
2019-08-14 11:04:42 +03:00
2e037550b5
Build libqpms as shared library.
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Former-commit-id: 218d30a8502e5ea5814e4d8e119b750ca93d257f
2019-08-12 16:33:54 +03:00
1aa64248fc
Split away CTMatrix, TMatrixInterpolator
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Former-commit-id: ca92a0938f12fda858794b203e196366f2466a6f
2019-08-10 09:55:50 +03:00
6ea386d759
Split away MaterialInterpolator
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Former-commit-id: a882ac5e1a6fa38137fa9059fda53c671534128b
2019-08-10 09:40:59 +03:00
5d1f05984e
Split trans_calculator to a separate extension
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Former-commit-id: eb6a55246e0fab6078906e317e31611f385a677d
2019-08-10 08:57:24 +03:00
0504f98bc0
Make the splitted setup work
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Former-commit-id: 9c8a7e4d1131c40ceb27a4b1a9c54d80c319394b
2019-08-10 08:08:16 +03:00
371a8a5f7c
Start splitting qpms_c.pyx
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Former-commit-id: bb2e68dc4cb7f85769ddaf5533298ab1f0e84f5b
2019-08-09 21:54:13 +03:00
8158cef41c
Move material properties-related stuff to materials.[ch]
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Former-commit-id: 0039b167488c5aca55ea1912e43ec3ab8b289c1e
2019-08-08 15:33:06 +03:00
1b63d75153
PointGroup cython class, fix many bugs (quaternion ambiguity).
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Former-commit-id: 16835b9f03c4fbb28c414ce9844cabb30aabfb00
2019-07-24 18:26:12 +03:00
9c7d69dc5c
Get rid of dependency on Moble's quaternions.
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Former-commit-id: 182aeda66992aa43c2c172c28a199feba0d6878f
2019-07-21 23:37:25 +03:00
c0b2343b89
Try whether Triton behaves better if the parallelized code uses no OpenBLAS.
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Former-commit-id: ac1c17635e2d01d8a14129a90ffb43d3156510fa
2019-03-29 13:17:28 +02:00
6ee4518bb1
Complex Bessel functions using amos.
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Not working yet, probably because of unset machine constants in i2mach.f, d1mach.f.
Former-commit-id: 94a15b3bbbcb26b21533866c984076aeefcecb5e
2019-03-20 20:48:01 +02:00
2af9b83e35
Move T-matrix -related C code to scatsystem.[ch]
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Former-commit-id: e9a162c14fe5d91281d79d9af08014787cd7ed13
2019-03-18 15:04:21 +02:00
98da54946c
Parallel mode problem matrix creation.
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Former-commit-id: a81323f6ba53fc5e790e489314bca98f6ae1ca0a
2019-03-18 01:06:04 +00:00
51d38798c3
Some useful ScatteringSystem class functionality.
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Former-commit-id: c7ae5dcd3f601b79781b685804dae5262fc2a93d
2019-03-13 22:35:35 +02:00
a6dcd35b8d
Revert setup.py to standard blas names and increment version.
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Former-commit-id: e98c7ba026caefd85fd42288fb7e1987c96e5ad1
2019-03-13 16:23:23 +02:00
d63dd2cae2
Fix projections - work in progress
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Former-commit-id: f2f6d3d762fc7c2d728af0cf31c1229ed8db1b1c
2019-03-12 07:01:10 +00:00
1d77d76b80
scatsys orbit base generator
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Former-commit-id: 098c02bbab329ef54c081eda868fc16eda3c8821
2019-03-07 04:46:19 +00:00
04923d0b45
T-matrix reading function fix wrong nesting & other fixes.
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Former-commit-id: e0a81510ec618fcc554f5ca9eee0b0a006970414
2019-03-06 21:29:19 +00:00
8afa775428
Misc fixes.
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Former-commit-id: 36525fd6445d1bd19ffbd803644f8ddaada07be7
2019-03-03 00:30:12 +00:00
65605c4680
Add sympy>=1.2 to dependencies
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(it has the identity attribute for PermutationGroup; used in
PointGroupInfo)
Former-commit-id: deb63942478d6726e56d20f4ddae6d6831638ed6
2019-03-02 21:59:00 +02:00
88b3498cb3
Update setup script and instructions.
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Former-commit-id: 9f3031a2e5898b9e81374cd2deae5016bc3b65e7
2019-02-27 10:44:58 +02:00
46edafddf7
Restoring the original functionality of zJn with new scipy.
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Former-commit-id: ad4f96885390387cb74c36a7b08a58094e3d62e5
2019-02-27 10:26:37 +02:00
11cf5b5edc
Update setup.py for dependencies
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Former-commit-id: e9be513946c8e82032971891062b05e74a97b7f8
2019-02-27 09:45:45 +02:00
d4ae25ff81
irot3 to uvswf matrix
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Former-commit-id: cb59876dbdaae144913422b73a121cb48cfd9984
2019-02-26 00:40:41 +02:00
efaf3211e4
Quaternion + determinant representation of improper rotations.
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Former-commit-id: fbc101d997ae85565584a3f0ea9c583360fbabec
2019-02-25 09:52:23 +02:00
e120464046
Quaternion power to a real exponent.
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Former-commit-id: e8dc72c04813e592dd1c5a0ccff2971374b3c99c
2019-02-25 05:03:11 +00:00
8829f50c53
Fix typedef syntax in vectors.h
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Former-commit-id: 07ab007347ec17d4840755620bc063ef0ec10523
2019-02-22 06:22:56 +00:00
290cfbdd90
Remove py_gmm dependence
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Former-commit-id: e73d47f74bc3e7cfe2ffe17d6987171fd3a654a1
2019-02-21 16:05:38 +02:00
a82b93d140
cdef extern includes to a separate file
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Former-commit-id: 8952eea4fc79afbf76ade34a7ac0123b163d8619
2019-02-18 14:42:44 +02:00
cdb3264a48
Fix names of D3h irreps
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Former-commit-id: 8ba62e17ce473b8d5333f5f2fc762b369fe12b6f
2018-09-26 01:17:01 +00:00
726e5615af
Wdata python processing and loading
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Former-commit-id: 7c93e51efc4df0410e34c1a1770192581bf17190
2018-09-19 19:23:10 +03:00
1cc1793f57
Fix memory corruption, python package installability
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Former-commit-id: d9d89ff20b67132e8d88d55b206a8856a395f1f2
2018-05-15 14:37:05 +03:00
90cc4065d3
Bessel transform mathematica results etc.
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Former-commit-id: 3dca9d0ccbfefa4c5f3867ce4ba31229646ca2d9
2018-01-15 15:14:15 +02:00
3ab9221519
Another fatal type
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Former-commit-id: 6a4fbab576c3315feeb345ded0f6e4eb4c8e1c0d
2017-05-18 16:57:16 +03:00
add6f1111b
Fatal / forgotten imaginary unit
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Former-commit-id: b68b6dbee3fcdc57a2a772d5beac82584725ed59
2017-05-18 09:01:35 +03:00
43702a00c8
Cosmetics
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Former-commit-id: f7a02a39ae67af4fb835892be4ff8356f3e91c9d
2017-05-17 13:34:54 +03:00
3479a30e9b
Skript pro konečné čtvercové matice; segfaultuje.
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Former-commit-id: ce5df9e399a561273d5d0f9cbfe004543d991958
2017-05-16 16:14:25 +03:00
1fa2e70d93
Fix vectorized implementation of ...getSVD
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Former-commit-id: 09bdc607b096859d9679d39d5e08ea71669d3673
2017-05-11 06:31:43 +03:00
4b614d8e0b
Vectorization of python ...getSVD version
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Former-commit-id: 47b491c768dd30c86055cbb36ab0f7748a8a5202
2017-05-11 04:38:46 +03:00
36ed59dcf8
Update setup script and plotting cosmetics
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Former-commit-id: 4929c28524809d1e9ffb42f523e99ee4e43d4fb8
2017-05-08 19:45:16 +03:00
205c1316f3
Fix python header include etc
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Former-commit-id: f14e9673df8781be76d86df81394aacee7f557db
2017-05-03 08:43:29 +03:00
975e4c7162
fix of fix of setup file
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Former-commit-id: 8cbc9437afabd2ff2c71f1c87a39c57748abd941
2017-05-03 08:32:06 +03:00
8815708e11
Fix setup script
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Former-commit-id: 4bdcd71e2aaea284eccc4d85bc128110d16c5220
2017-05-03 08:30:05 +03:00
e2a2100b57
lattices.py using now the c module
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Former-commit-id: 52cecb23a8757726bcac796417ebade8242d687a
2017-04-27 13:12:52 +03:00
c41c0d80ff
The calculator module now works in python
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Former-commit-id: 928dc98f6960bd53317a861c2787e197dcb87c88
2017-04-26 14:12:29 +03:00
Marek Nečada
Marek Nečada