Marek Nečada
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0fb36f1e4c
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Group generation made deterministic.
Former-commit-id: ee2f92e71427c11348e8fad8c8cee2dfa16fd3d8
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2019-03-07 05:09:44 +00:00 |
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Marek Nečada
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d07d37c5af
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Symmetrisation of the interpolated T-matrix
Former-commit-id: 1a136d1ea8e39aeee418daba0c944410fb7d786f
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2019-03-06 21:58:50 +00:00 |
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Marek Nečada
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04923d0b45
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T-matrix reading function fix wrong nesting & other fixes.
Former-commit-id: e0a81510ec618fcc554f5ca9eee0b0a006970414
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2019-03-06 21:29:19 +00:00 |
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Marek Nečada
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48758c42d6
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cython wrapper for C T-matrix interpolator.
Former-commit-id: 3c2c27b504d354513c0dd10b767f265fa6bd19c1
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2019-03-06 20:15:27 +00:00 |
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Marek Nečada
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a71fa23a75
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ScatteringSystem: show particles
Former-commit-id: 3a8397dd3dc1f459df3edd79a8c79d0ed2c4d90b
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2019-03-03 01:39:10 +00:00 |
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Marek Nečada
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97843e2a3a
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ScatteringSystem constructor and destructor now run without crashing.
Former-commit-id: ada6d5862be9226a467a7dafe2b9f197d3b67f69
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2019-03-03 01:22:13 +00:00 |
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Marek Nečada
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59cf2e0778
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Basic Python wrapper of qpms_scatsystem_t
Former-commit-id: e12b21cd5219f7a995c228de8758ef58498ac987
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2019-03-03 00:05:24 +00:00 |
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Marek Nečada
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94b6412a21
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Fix group C source generation; hard-coded trivial group.
Former-commit-id: b4f34619766c728978db7104be02f1663f809506
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2019-03-02 21:51:49 +00:00 |
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Marek Nečada
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786a4f9906
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FinitePointGroup constructor fixes
Former-commit-id: f5f28af66e333b7378fbd5580dc07a165b43ced5
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2019-03-02 20:18:38 +00:00 |
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Marek Nečada
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0142760061
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Fix FinitePointGroup constructor
Former-commit-id: 708bf7b842fed97609f7b365e1889e4c243e0da8
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2019-03-02 21:43:11 +02:00 |
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Marek Nečada
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fdaeabf90b
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Cython wrapper over qpms_finite_group_t.
Former-commit-id: 259520e6cb0681d0bd9fd5863be3bb4b6b7237a9
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2019-03-02 19:34:46 +00:00 |
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Marek Nečada
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ebba5a0ed6
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Implement basic qpms_particle_t cython wrapper.
Former-commit-id: f91110e6195a2bd2bed27c615673003d95cc764e
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2019-03-01 17:39:42 +02:00 |
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Marek Nečada
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a5924cf548
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Transparent indexing for TCMatrix
Former-commit-id: 8fa13d88fa4fba4a8114fb3ffe7be1189d5d4453
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2019-03-01 17:01:47 +02:00 |
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Marek Nečada
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b148f4a527
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Rename (at least for now) cdef class TMatrix to CTMatrix to avoid
conflicts.
Former-commit-id: 6c7b7f6023838543a265b7189a1a805d73d7bf36
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2019-03-01 16:40:35 +02:00 |
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Marek Nečada
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290a6be670
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Making some important enums available in python as python enums.
Former-commit-id: 1257739451040f557e896a06747af8e383b797ff
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2019-03-01 14:55:59 +02:00 |
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Marek Nečada
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833e82ab5b
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Fixes to cython wrappers
Former-commit-id: 4598958f0c4bdc3262f71ce3e85467f5b07eee96
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2019-03-01 14:44:00 +02:00 |
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Marek Nečada
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a8488cf18a
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Working on the wrappers.
Former-commit-id: b957673da9dfcff41c76212de92ee788d7ab844a
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2019-02-28 15:51:06 +02:00 |
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Marek Nečada
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97ec91da03
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Class dummies for wrapping the scatsys code
Former-commit-id: d88e0f576823a606f709e1f91ba39dfbe98ff5ba
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2019-02-28 13:38:00 +02:00 |
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Marek Nečada
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491b795845
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Class names to CapWords.
Former-commit-id: f61fd0ddf80f5ab38b13935142a7365244497182
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2019-02-28 12:21:29 +02:00 |
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Marek Nečada
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d4ae25ff81
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irot3 to uvswf matrix
Former-commit-id: cb59876dbdaae144913422b73a121cb48cfd9984
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2019-02-26 00:40:41 +02:00 |
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Marek Nečada
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9785327445
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Cython wrap qpms_vswf_set_spec_t
Former-commit-id: b0c253beff2af0eb61495152addd7942c6d092e4
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2019-02-25 22:45:09 +02:00 |
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Marek Nečada
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2c3c860e49
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qpms_finite_group_t: rep3d as quaternions, implement C source generators in python.
Former-commit-id: 87c80500ec541ad59bdbd2f5582358211d359836
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2019-02-25 14:21:09 +02:00 |
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Marek Nečada
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f31e800755
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Fix to irot3.isclose()
Former-commit-id: 5628e48141dac6dcc9726da999b6004b6cb445c9
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2019-02-25 12:21:38 +02:00 |
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Marek Nečada
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fe3f8e8c88
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More versatile irot3 constructor.
Former-commit-id: 15acc7db9cc7d94de98564cd53235eeda33775ad
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2019-02-25 12:13:42 +02:00 |
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Marek Nečada
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94839960b9
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Additional functionality and checks to qpms.irot3 and qpms.cquat.
Former-commit-id: 46b74df1c507ddf876f036ac5e8b09dedcd19c42
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2019-02-25 11:45:46 +02:00 |
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Marek Nečada
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799fb5f09a
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C string representation methods for python wrappers.
Former-commit-id: a4f7cb22524a4b154322049027dba0fd33dcf6cb
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2019-02-25 10:35:05 +02:00 |
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Marek Nečada
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efaf3211e4
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Quaternion + determinant representation of improper rotations.
Former-commit-id: fbc101d997ae85565584a3f0ea9c583360fbabec
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2019-02-25 09:52:23 +02:00 |
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Marek Nečada
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e120464046
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Quaternion power to a real exponent.
Former-commit-id: e8dc72c04813e592dd1c5a0ccff2971374b3c99c
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2019-02-25 05:03:11 +00:00 |
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Marek Nečada
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a82b93d140
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cdef extern includes to a separate file
Former-commit-id: 8952eea4fc79afbf76ade34a7ac0123b163d8619
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2019-02-18 14:42:44 +02:00 |
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Marek Nečada
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cab66465ba
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Some cpython extern declarations / typedefs.
Towards accessing the ewald summation functions from python.
Former-commit-id: e384cbf2194f2d51357266ac345bfeace7e02b9f
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2018-12-26 00:15:19 +02:00 |
Marek Nečada
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cff4a2cbf1
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tmatrices.py: get TMatrix by CL argument specification
Former-commit-id: e28bd7f80f64a810a1f2a22534e3fc1a40341dc9
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2017-07-12 14:18:37 +03:00 |
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Marek Nečada
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c16e0df2f2
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Check lMax > 0; more robust coordinate handling in lattices.py
Former-commit-id: 9e5ac45158d5c7241427a6148db2d1842dd74cc6
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2017-05-17 11:32:17 +03:00 |
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Marek Nečada
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535fb3c3d7
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Some cython code cleanup
Former-commit-id: 187ae611bcd6112caf7b0a0b37223f0bc1836392
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2017-05-08 22:17:19 +03:00 |
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Marek Nečada
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019304dcb4
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Rewrite to C (still crashes)
Former-commit-id: 06dd608b73678c9974d144b6467c94c5d0a9f45b
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2017-05-03 05:45:14 +03:00 |
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Marek Nečada
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c599ee839e
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Few modifications, did not help...
Former-commit-id: 47121008c9846d8539d85b367763d950e037a1c9
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2017-05-03 05:19:33 +03:00 |
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Marek Nečada
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40809ce90a
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The array version of the AB coeff calculation still has bugs.
rewriting to C
Former-commit-id: c6582a03a8b73b46156416eb0faa3f866e2638ce
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2017-05-03 02:22:14 +03:00 |
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Marek Nečada
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2d88a1ef0d
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Whole translation matrix: it compiles; untested
Former-commit-id: 1465a1385a2f318148d7b3a21cbbf2c0391a13df
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2017-05-02 00:18:01 +03:00 |
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Marek Nečada
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e2a2100b57
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lattices.py using now the c module
Former-commit-id: 52cecb23a8757726bcac796417ebade8242d687a
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2017-04-27 13:12:52 +03:00 |
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Marek Nečada
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796c7d7289
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qpms.trans_calculator.get_AB working
(translations.c needs cleanup, remove duplicate code)
Former-commit-id: e99463b00456030384bf85fd3f782f47d2a44f5b
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2017-04-26 14:44:16 +03:00 |
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Marek Nečada
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c41c0d80ff
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The calculator module now works in python
Former-commit-id: 928dc98f6960bd53317a861c2787e197dcb87c88
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2017-04-26 14:12:29 +03:00 |
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Marek Nečada
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3509d4d6ac
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Bug fixes
Former-commit-id: b3b375cec2e2bb0379ab20b36e3c2fef7473f409
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2017-04-20 10:31:02 +03:00 |
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Marek Nečada
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da193c1450
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something already works
Former-commit-id: 9b1cfe39ae1453d26db40ad36d649b820d091ee4
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2017-04-19 17:43:24 +03:00 |
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Marek Nečada
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e98a4656ca
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gaunt pokračování přepisu
Former-commit-id: aed3bfd9a4652e79e1619c22b873c82ea3ed17ea
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2017-03-17 19:58:50 +02:00 |
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Marek Nečada
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256e03768e
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Balíčkování
Former-commit-id: 918a6ff89b7388354057a12aab68d6223db6c794
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2016-03-27 12:56:54 +03:00 |