Commit Graph

42654 Commits

Author SHA1 Message Date
e4a16556db implement the actual code to adapt improper parameters in fix_adapt.cpp 2025-02-09 14:26:28 +02:00
49b5e89258 Update unit test in improper-fourier.yaml 2025-02-08 19:06:08 +02:00
e954bdfc14 implement extract in improper_fourier.cpp 2025-02-08 19:04:43 +02:00
2a2a7a3113 define extract in improper_fourier.h 2025-02-08 19:01:56 +02:00
66117414dd implement extract in improper_amoeba.cpp 2025-02-08 18:56:38 +02:00
38d28fb426 define extract for improper amoeba 2025-02-08 18:55:33 +02:00
d384de354a Update unit test in improper-class2.yaml 2025-02-07 09:31:28 +02:00
26e1b5d101 implement extract in improper_class2.cpp 2025-02-07 09:29:41 +02:00
909796b858 define extract for improper class2 2025-02-07 09:28:18 +02:00
2440564bef Update unit test in improper-cossq.yaml 2025-02-06 21:23:36 +02:00
ced5fd3240 Update unit test in improper-umbrella.yaml 2025-02-06 21:22:05 +02:00
c918c7b547 Update unit test in improper-inversion_harmonic.yaml 2025-02-06 21:20:41 +02:00
f9b7013af3 Update unit test in improper-sqdistharm.yaml 2025-02-06 21:18:53 +02:00
33f5057488 Update unit test in improper-distance.yaml 2025-02-06 21:17:27 +02:00
22898fc8fc Update unit test in improper-distharm.yaml 2025-02-06 21:16:33 +02:00
72d2b70125 Update unit test in improper-ring.yaml 2025-02-06 21:15:28 +02:00
61f4012300 Update unit test in improper-harmonic.yaml 2025-02-06 21:14:46 +02:00
24f40c7db4 Update unit test in improper-cvff.yaml 2025-02-06 21:13:38 +02:00
ea9166d175 implement extract in improper distharm 2025-02-06 17:24:52 +02:00
676add28fe define extract in improper distharm 2025-02-06 17:24:13 +02:00
34e89bed4c implement extract in improper sqdistharm 2025-02-06 17:23:40 +02:00
ee7b0840ef define extract for improper sqdistharm 2025-02-06 17:22:50 +02:00
62e7698a44 implement extract in improper inversion_harmonic 2025-02-06 17:21:46 +02:00
3cd0871083 define extract for improper inversion_harmonic 2025-02-06 17:20:42 +02:00
52457d6c1e implement extract for improper distance 2025-02-06 17:18:13 +02:00
60181e2a8a define extract for improper distance 2025-02-06 17:17:17 +02:00
61a29f5421 implement extract for improper ring 2025-02-06 17:16:41 +02:00
01d091d8d6 define extract for improper ring 2025-02-06 17:15:36 +02:00
ca6ab28536 implement extract for improper cossq 2025-02-06 17:14:54 +02:00
de6f17c0ce define extract for improper cossq 2025-02-06 17:13:56 +02:00
7df94e179c fix error in improper_cvff.cpp 2025-02-06 17:12:22 +02:00
5233b21c21 implement extract in improper umbrella 2025-02-06 17:11:38 +02:00
59915a3b6a define extract in improper umbrella 2025-02-06 17:09:07 +02:00
a21b92f4de implement extract in improper cvff 2025-02-06 17:08:24 +02:00
36c2770383 define extract for improper cvff 2025-02-06 17:06:55 +02:00
84dbfa3e0d include files in fix_adapt.cpp 2025-02-06 15:46:29 +02:00
43d9d6af3e Update fix_adapt.h 2025-02-06 15:44:12 +02:00
a2508fef13 implement extract in improper harmonic 2025-02-06 15:41:20 +02:00
dda23a20b7 define extract for improper harmonic 2025-02-06 15:39:46 +02:00
feea204f7c implement reinit & set reinitflag flag to 1 2025-02-06 15:37:59 +02:00
95797d643b addition of extract & reinit methods in improper.h 2025-02-06 15:31:04 +02:00
c10219da9e Merge pull request #4451 from akohlmey/next_release
Step version strings for next feature release
patch_4Feb2025
2025-02-04 13:31:31 -05:00
2777984355 Merge pull request #4461 from akohlmey/last-minute-fixes
Last minute fixes for next feature release
2025-02-04 09:51:39 -05:00
3fb8857be5 relax epsilon for tests on ARM64 2025-02-03 22:19:12 -05:00
113b2e47f0 must set val.iarg before processing any arguments 2025-02-03 22:18:45 -05:00
a01ac8c907 use byref() instead of pointer() to pass pointers to ctypes objects to C 2025-02-03 22:18:17 -05:00
995d6ab41f Merge branch 'develop' into next_release 2025-02-03 17:55:37 -05:00
87dae19019 Merge pull request #4459 from akohlmey/collected-small-fixes
Collected small fixes and changes
2025-02-03 17:43:41 -05:00
848a4300fe Merge branch 'develop' into collected-small-fixes 2025-02-03 14:54:38 -05:00
3b62892fc3 Merge pull request #4450 from rbberger/rberger/python_numpy_wrapper_fixes
python: numpy wrapper handle error cases
2025-02-03 14:53:52 -05:00