Marek Nečada
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11cf5b5edc
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Update setup.py for dependencies
Former-commit-id: e9be513946c8e82032971891062b05e74a97b7f8
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2019-02-27 09:45:45 +02:00 |
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Marek Nečada
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32052fbb98
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Update to new scipy spherical Bessel functions.
Former-commit-id: 128702a831b2e7a2fae6749abef0cd08063bd7db
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2019-02-26 15:43:58 +02:00 |
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Marek Nečada
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dd70c60db4
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Towards a new scattering system (scatsystem.c compiles, but with some
warnings).
Former-commit-id: 8e873fa9eeed41d5384aac4844fdebf768063fe8
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2019-02-26 15:33:08 +02:00 |
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Marek Nečada
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f5073f8c14
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Add group inverse array to qpms_finite_group_t.
Former-commit-id: 4a61223d430f0c8ee73b2ceee83bbbfe4edc3521
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2019-02-26 08:15:03 +02:00 |
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Marek Nečada
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371e8c7ccc
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Rotate 3d cartesian vector using the quaternion repre.
Former-commit-id: 78ef0fa0cf625601f99add34dfe18339ab0f36e4
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2019-02-26 06:08:24 +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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980e281e4d
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Fix call arguments at qpms_vswf_irot_elem_from_irot3()
Former-commit-id: ba1937b78ed4d525ec9e00b722fcb3b8a24e7940
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2019-02-25 21:39:20 +02:00 |
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Marek Nečada
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e2722bc866
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Move typedef qpms_vswf_set_spec_t to qpms_types.h
Former-commit-id: c81924f51823c999d91acf005e27105e16f96177
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2019-02-25 18:56:37 +02:00 |
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Marek Nečada
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147bed193f
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Dense matrix uvswf repre of a general O(3) transformation.
Former-commit-id: 64cf762991956475bb1a3b208292262fa37f9365
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2019-02-25 18:47:23 +02:00 |
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Marek Nečada
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0b8f90db6f
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Move typedefs from wigner.h to qpms_types.h; new
qpms_vswf_irot_elem_from_irot3 fun.
Former-commit-id: 0db6bbaade3993108c7227bfae67f5c22ab9df3e
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2019-02-25 18:11:22 +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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ee73a8f029
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Mention documentation in README.rst
Former-commit-id: c2bb09432c1e78a324464243951c7e75fc8fd734
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2019-02-25 09:23:12 +02:00 |
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Marek Nečada
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99b20b7d2e
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Update installation instructions in README.rst
Former-commit-id: 6902d0356342312a28a33cd8e10784f87e10bc50
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2019-02-25 09:22:05 +02:00 |
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Marek Nečada
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e6d0936842
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Fix exp of a real quaternion
Former-commit-id: 2bd5c22c3690330e3881bd509bf4070cf2a21015
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2019-02-25 05:13:59 +00:00 |
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Marek Nečada
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d11ce9e8ee
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Fix logarithm of a real quaternion
Former-commit-id: a82a1cd462014e7eeadc127061328b45f1e00ec2
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2019-02-25 05:11:08 +00:00 |
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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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8829f50c53
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Fix typedef syntax in vectors.h
Former-commit-id: 07ab007347ec17d4840755620bc063ef0ec10523
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2019-02-22 06:22:56 +00:00 |
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Marek Nečada
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83b8b72578
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Quaternions and Wigner matrix elements; untested.
Former-commit-id: 27dfd620a73f7ec246882863239e96a29c87a867
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2019-02-22 05:35:38 +00:00 |
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Marek Nečada
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c5600a8558
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qpms_finite_group_t and hard-coded group code generator
Former-commit-id: dca27ced8fda8b33e86a89fdba802172d71d9c10
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2019-02-21 17:38:43 +02:00 |
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Marek Nečada
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290cfbdd90
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Remove py_gmm dependence
Former-commit-id: e73d47f74bc3e7cfe2ffe17d6987171fd3a654a1
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2019-02-21 16:05:38 +02:00 |
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Marek Nečada
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f43db34075
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T-matrix interpolator.
Former-commit-id: 3ec46a4afa7b92dd928f0b2156b5403780edd827
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2019-02-21 13:27:27 +02:00 |
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Marek Nečada
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f01e9ba34b
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scatsystem: Comparing T-matrices
Former-commit-id: 3f1f012a8c518926ac8515884de898764807d516
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2019-02-21 09:40:30 +00:00 |
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Marek Nečada
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29f78b7683
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Prototypes for tmatrix interpolator functions.
Former-commit-id: be2d0c8b9182eb2c805d8e141670f8f16afd4cb6
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2019-02-21 05:35:57 +00:00 |
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Marek Nečada
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08ef7ea393
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scatsystem in-place T-matrix symmetrisations
Former-commit-id: b6d744319168f0df3117d066ca3143dd3c58efc2
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2019-02-21 05:18:50 +00:00 |
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Marek Nečada
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d31b6c4ced
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scatsystem: T-matrix manipulation.
Former-commit-id: 978a4d3b7de4f3ba3b606e8b6e8c6c7c871ba50a
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2019-02-21 03:48:35 +00:00 |
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Marek Nečada
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6da03c6591
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Start a new C implementation of finite symmetric scattering systems.
Former-commit-id: 14e2cd0568e9b65aaceff2b8cf31be544664eab3
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2019-02-20 07:57:36 +00:00 |
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Marek Nečada
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a5b6f5ce34
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C implementation of the basic point group symmetries in uvswf basis.
Former-commit-id: c5559425bf62f741dce8f59a8dc603872ee701f8
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2019-02-20 00:58:49 +00:00 |
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Marek Nečada
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c0df788628
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Doxygen fixes.
Former-commit-id: 13bb4c452a3bf44c97b6dee53a61921f3029f3f1
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2019-02-19 21:41:10 +00:00 |
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Marek Nečada
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2238409046
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Prototypes for functions using the new qpms_vswf_set_spec_t (NI).
Former-commit-id: 26a1d102b4be0b0fa96a04d17a85b6b84c15b705
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2019-02-19 21:35:46 +00:00 |
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Marek Nečada
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f5a776ac61
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New struct qpms_vswf_set_spec_t for specifying VSWF sets.
Former-commit-id: 56b44a931e68b57a2c786e69e859b3e0514b8a08
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2019-02-19 20:56:53 +00:00 |
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Marek Nečada
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9652a06490
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Conversion functions for the new qpms_uvswfi_t type; doxygen.
Former-commit-id: 2f7f2f537ccd4eaeba2eb7765c42d0ca3549586e
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2019-02-19 19:24:49 +00:00 |
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Marek Nečada
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f6a416efcb
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Doxygen for qpms_types.h; Doxyfile.
Former-commit-id: 8af3a719041eb3e1c846e40a66f65bb8dc3691ef
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2019-02-19 17:49:18 +00:00 |
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Marek Nečada
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4b855ee5fb
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File cleanup.
Former-commit-id: c135a043dfb0efb28527cfc64b413b4c2f69e6da
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2019-02-18 15:01:15 +02:00 |
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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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67ed0e49b0
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.pdf togitignore
Former-commit-id: a31e34460c59304d4827b207165bdd14f69749a7
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2019-02-16 21:59:39 +00:00 |
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Marek Nečada
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f46aba13a8
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More patterns to gitignore
Former-commit-id: 70513a4a07458ce38cd18acebbb268d444a5b68f
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2019-02-16 21:58:52 +00:00 |
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Marek Nečada
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f1a70ca432
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Add gitignore
Former-commit-id: e91d7962851db8a7131ad90024e411b6bd53e1cd
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2019-02-16 21:57:42 +00:00 |
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Marek Nečada
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2cd30acd50
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TMatrices (M,N) order option
Former-commit-id: 4daecc846b571ee64bc2f48923a1659d23b05286
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2019-02-14 00:07:53 +02:00 |
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Marek Nečada
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bca248e6d5
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More variable choice of k in loaded W files
Former-commit-id: a2f88f9346c23e22e5c1203416ce11a3a7db71a8
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2019-02-07 00:36:59 +02:00 |
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Marek Nečada
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0603ed6e87
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Proceswfiles version with automatic file name sorting
Former-commit-id: 04d458377cf6ef061bae819126bea9f6ab3cf6a4
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2019-02-01 00:05:09 +02:00 |
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Marek Nečada
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c5a82516eb
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Merge branch 'master' of necada.org:~/repo/qpms
Former-commit-id: 02d05da51614f95e6aae4c80da62b6eab940ff62
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2018-12-25 22:17:49 +00:00 |
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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 |
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Marek Nečada
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cac8ee4dfd
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Update forgotten struct name
Former-commit-id: 77c8dcb871ccb11a37be416a0f3bf19b2ee65abb
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2018-12-25 23:50:39 +02:00 |
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Marek Nečada
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7fb84d1d02
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Some more description of intent in symmetries.h
Former-commit-id: c5d64a7a203e5e50d9faadf0a085e5b895cf7d78
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2018-12-25 22:43:57 +02:00 |