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52 Commits

Author SHA1 Message Date
Maarten L. Hekkelman
421758a01c automatic include generation is evil 2026-04-02 09:36:34 +02:00
Maarten L. Hekkelman
a3a0e5cc70 Fix symmetry operations 2026-03-31 15:48:21 +02:00
Maarten L. Hekkelman
9c4256b0f0 Removed kPI, replaced with std::numbers::pi 2026-03-03 10:46:16 +01:00
Maarten L. Hekkelman
8bf4399181 change path of main include file 2026-02-18 15:10:12 +01:00
Maarten L. Hekkelman
2a0e52dff6 IWYU 2026-02-13 20:05:36 +01:00
Maarten L. Hekkelman
a46a31ac52 first merge 2026-02-13 13:53:45 +01:00
Maarten L. Hekkelman
b34eb21d96 Modernizing code 2026-01-05 15:21:36 +01:00
Maarten L. Hekkelman
b37054228d Added smalles sphere function 2025-10-29 17:09:13 +01:00
Maarten L. Hekkelman
0fa3d6aa94 Removing warning using MSVC 2025-09-02 12:54:07 +02:00
Maarten L. Hekkelman
13a97353aa fix test 2025-04-02 11:18:20 +02:00
Maarten L. Hekkelman
321e995a54 Add some comments 2025-01-29 16:07:03 +01:00
Maarten L. Hekkelman
da9f1f81d7 Fix eigen3 problems on github? 2025-01-29 15:57:16 +01:00
Maarten L. Hekkelman
c6d4477a24 Using eigen quaternions 2025-01-29 15:37:57 +01:00
Maarten L. Hekkelman
d881ca00c9 cleanup 2025-01-29 13:54:00 +01:00
Maarten L. Hekkelman
a96b1e07f4 Merge remote-tracking branch 'origin/develop' into trunk 2024-09-10 11:34:00 +02:00
Maarten L. Hekkelman
f48c31bcb5 Proposed fix for comparing floating points (needed on macOS) (#62) 
* Proposed fix for comparing floating points (needed on macOS)

* Work around weird behaviour in testing floats using catch2

* Better from_chars implementation
 2024-09-10 11:31:59 +02:00
Maarten L. Hekkelman
a6804b5aca test on macOS 2024-07-22 12:31:17 +02:00
Maarten L. Hekkelman
e4dcb211ee modify tests for macOS? 2024-07-22 11:41:05 +02:00
Maarten L. Hekkelman
588e075325 Fix query generation when using constant numeric values 
replace size_t with std::size_t to silence warnings
 2024-04-03 14:01:51 +02:00
Maarten L. Hekkelman
9c78131df3 Use Catch2 version 3 if installed 2024-02-17 15:20:11 +01:00
Maarten L. Hekkelman
7fd7dfd937 Work on WIN32 with or without CCP4 2023-11-29 13:11:13 +01:00
Maarten L. Hekkelman
a817f09441 Stricter tests 2023-11-25 11:13:40 +01:00
Maarten L. Hekkelman
c1807bf1c3 catch2 work 2023-11-23 09:41:49 +01:00
Maarten L. Hekkelman
09dd65499a Change testing framework to Catch2 2023-11-22 17:06:07 +01:00
Maarten L. Hekkelman
6044d3dce3 Added cif::cell::get_volume() 2023-10-19 11:58:21 +02:00
Maarten L. Hekkelman
747c6d30d2 Added better support for std::optional in conditions 2023-09-13 12:14:04 +02:00
Maarten L. Hekkelman
84af564aee More documentation 
Version bump
 2023-09-13 10:22:28 +02:00
Maarten L. Hekkelman
0b5d28338e replacing std::endl where appropriate 
more docs
 2023-09-12 09:06:45 +02:00
Maarten L. Hekkelman
4cb0673370 small change to matrix 2023-04-25 10:13:30 +02:00
Maarten L. Hekkelman
76c5706f7c moving to eigen3 eigensolver, fixing include and dependencies 2023-04-22 14:14:48 +02:00
Maarten L. Hekkelman
3fddd1a628 Using quaternions, when possible 2023-04-20 11:37:36 +02:00
Maarten L. Hekkelman
2440706b87 backup 2023-04-19 18:51:41 +02:00
Maarten L. Hekkelman
cf628fa95c backup 2023-04-19 18:36:33 +02:00
Maarten L. Hekkelman
a8abf2804f attempt to use quaternions 2023-04-19 16:01:52 +02:00
Maarten L. Hekkelman
22d7757949 Introduced cif::crystal 2023-04-19 10:17:38 +02:00
Maarten L. Hekkelman
10ef3464ef Fix symmetry issue 2023-04-17 20:52:10 +02:00
Maarten L. Hekkelman
226abbd577 Merge branch 'develop' of s4.hekkelman.net:git-repo/libcifpp into develop 2023-04-17 18:56:46 +02:00
Maarten L. Hekkelman
8d66f42ab1 more test cases 2023-04-17 18:56:02 +02:00
Maarten L. Hekkelman
0f14d06f9a Added inverse symmetry operation 2023-04-14 19:38:39 +02:00
Maarten L. Hekkelman
c53be78496 symmetry fixes 2023-04-14 19:04:16 +02:00
Maarten L. Hekkelman
a38f31ce48 fix closest_symmetry_copy 2023-04-14 17:56:59 +02:00
Maarten L. Hekkelman
1258bd5047 eigen, fixed 2023-04-14 14:08:52 +02:00
Maarten L. Hekkelman
d25cbeb14c matrix eigen value work 2023-04-14 11:47:18 +02:00
Maarten L. Hekkelman
9b60a07fb6 calculating eigen values 2023-04-13 19:55:32 +02:00
Maarten L. Hekkelman
4cff92bbcc symmetry operations now working correctly 2023-04-13 11:42:59 +02:00
Maarten L. Hekkelman
9aa8a223c7 symmetry work 2023-04-12 17:00:09 +02:00
Maarten L. Hekkelman
4acca8a3e3 Merge branch 'trunk' into develop 2023-04-07 09:31:11 +02:00
Maarten L. Hekkelman
16a185c6c0 More include changes 2023-04-07 09:16:38 +02:00
Maarten L. Hekkelman
12e3d71b00 fix construct_from_angle_axis 2023-03-21 19:49:21 +01:00
Maarten L. Hekkelman
627d3b9df2 export by default, fixes for MSVC 2023-01-25 11:23:08 +01:00