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water-system.ekin@ ca2880

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Candidate_v1.6.1

Last change on this file since ca2880 was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTFIX: Changes to various regression and Python tests because of modified output precision.

basically needed to change all .data files diff'ed against in tests.
TESTS: Removed XFAIL from all tests marked earlier as such.
TESTS: for the MolecularDynamics integration tests the ekin files have slightly changed but only in the last digits (typical relative error of 1e-5 at most).

File size: 650 bytes

Rev	Line
[37fe17]	1	# Step Temperature [K] Temperature [a.u.]
	2	0 0 0
[4fc0ea]	3	1 1578.89 0.00500004
	4	2 12430.2 0.0393643
[37fe17]	5	3 26507 0.0839426
	6	4 35077.8 0.111085
[4fc0ea]	7	5 34197.5 0.108297
	8	6 25566.8 0.0809654
[37fe17]	9	7 14001.2 0.0443391
[4fc0ea]	10	8 4595.58 0.0145533
	11	9 950.219 0.00300917
[37fe17]	12	10 4381.29 0.0138747
[4fc0ea]	13	11 13703.6 0.0433968
	14	12 25399.1 0.0804342
	15	13 34352.3 0.108787
[37fe17]	16	14 35593.2 0.112717
[4fc0ea]	17	15 27188.8 0.0861018
	18	16 12958.7 0.0410377
[37fe17]	19	17 1781.96 0.00564314
	20	18 1581.75 0.00500911
[4fc0ea]	21	19 12456.1 0.0394463
	22	20 26589.9 0.0842054
	23	21 35058.7 0.111024
	24	22 33936.3 0.10747
	25	23 25087.4 0.0794472
	26	24 13471.1 0.0426605
[37fe17]	27	25 4223.04 0.0133736
[4fc0ea]	28	26 884.701 0.00280169
	29	27 4652.61 0.014734
[37fe17]	30	28 14204.6 0.0449835
[4fc0ea]	31	29 25917.7 0.0820765
[37fe17]	32	30 0 0

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