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14214 Commits

Author SHA1 Message Date
rcclay 47f5b82895 Add spins vector and set attributes for parsing 2019-09-23 11:31:41 -06:00
Mark Dewing 5fb10cdcb2
Merge pull request #1932 from jtkrogel/nx_test_structure 
Nexus: expand tests for structure module
 2019-09-23 10:04:12 -05:00
Mark Dewing 5f4937be6f
Merge branch 'develop' into nx_test_structure 2019-09-22 09:38:02 -05:00
Mark Dewing b9c523d580
Merge pull request #1931 from jtkrogel/nx_test_pseudopotential 
Nexus: tests for pseudopotential module
 2019-09-22 09:27:54 -05:00
Jaron Krogel 50d35bff97 nexus: mark untested structure operations 2019-09-21 22:56:39 -04:00
Jaron Krogel c026146f42 nexus: expand structure tests 2019-09-21 22:38:55 -04:00
Jaron Krogel 66ea743342 nexus: unify existing structure tests 2019-09-21 14:44:19 -04:00
Mark Dewing e2de199fa2
Merge branch 'develop' into nx_test_pseudopotential 2019-09-21 00:22:38 -05:00
Jaron Krogel 0a5705002c nexus: finish pseudopotential tests 2019-09-21 01:06:01 -04:00
Jaron Krogel 9dae65d6c1 nexus: fix potential evaluation 2019-09-21 00:22:15 -04:00
Jaron Krogel ffb564ad01 nexus: update to pseudo tests 2019-09-20 23:31:39 -04:00
M. Chandler Bennett 1791e03fbb Nexus: add rotate and transformation_matrix functions to structure class 2019-09-20 21:35:24 -04:00
Mark Dewing 93b035b5f8
Merge pull request #1930 from jtkrogel/nx_test_basisset 
Nexus: tests for basisset module.
 2019-09-20 19:27:05 -05:00
Jaron Krogel 25d9a1af1e nexus: initial pseudo tests 2019-09-20 20:23:08 -04:00
Jaron Krogel 027c19918d nexus: remove scipy import 2019-09-20 19:39:40 -04:00
Jaron Krogel d3ffa3a6d5 nexus: remove unused code 2019-09-20 19:38:47 -04:00
Jaron Krogel 0fb5c1b9df nexus: start pseudopotential test 2019-09-20 19:36:36 -04:00
Jaron Krogel a67c5b4772 nexus: move unit_converter test 2019-09-20 19:31:57 -04:00
Peter Doak 50d0f610a3 initial DMCBatched files 2019-09-20 18:37:24 -04:00
Mark Dewing b9e799f909
Merge branch 'develop' into nx_test_basisset 2019-09-20 16:55:44 -05:00
Mark Dewing 3531c5aa87
Merge pull request #1929 from jtkrogel/nx_test_xmlreader 
Nexus: tests for xmlreader module
 2019-09-20 16:55:16 -05:00
Mark Dewing 126673bc08
Merge branch 'develop' into nx_test_xmlreader 2019-09-20 15:59:07 -05:00
Mark Dewing 145ff7538d
Merge pull request #1928 from jtkrogel/nx_test_hdfreader 
Nexus: tests for hdfreader module
 2019-09-20 15:58:52 -05:00
Mark Dewing c34d91bba9
Merge branch 'develop' into nx_test_hdfreader 2019-09-20 14:57:57 -05:00
Mark Dewing 66009d3aa3
Merge pull request #1927 from jtkrogel/nx_fix_value_diff 
Nexus: flexible testing of float equality
 2019-09-20 14:57:38 -05:00
Jaron Krogel 45128c5bcb nexus: add tests for basisset module 2019-09-20 15:46:41 -04:00
Mark Dewing b79696e679
Merge branch 'develop' into nx_fix_value_diff 2019-09-20 14:12:33 -05:00
Peter Doak b0b1daa175
Merge pull request #1925 from PDoakORNL/Timer_fixes 
More granual timers in VMCBatched.  Fixed ccmake ENABLE_TIMERS issue.
 2019-09-20 14:04:16 -04:00
Peter Doak af48187144 Rename QMCDriverNew::Timers to QMCDriverNew::DriverTimers make protected 2019-09-20 12:00:48 -04:00
Ye Luo e3e7f4ddcb
Merge branch 'develop' into Timer_fixes 2019-09-20 10:26:11 -05:00
Ye Luo 1ba9832c60
Merge pull request #1920 from PDoakORNL/Quality_of_life_fixes 
Quality of life improvements including memory leak fixes and boost header deprecations
 2019-09-20 10:25:55 -05:00
Peter Doak f50045099b
Merge pull request #12 from ye-luo/Quality_of_life_fixes-tweak 
Simpilify resize logic
 2019-09-20 10:33:03 -04:00
Ye Luo 57605698a0 simplify resize logic in VectorSoaContainer. 2019-09-20 09:13:19 -05:00
Jaron Krogel 235fb7bdb0 nexus: add tests for xmlreader module 2019-09-20 08:35:18 -04:00
Mark Dewing c270f86a26
Merge branch 'develop' into Quality_of_life_fixes 2019-09-20 07:18:21 -05:00
Mark Dewing dc37f7bdd5
Merge pull request #1924 from jtkrogel/nx_test_fileio 
Nexus: tests for fileio module
 2019-09-20 07:17:21 -05:00
Peter Doak f4c31bd33b
Merge branch 'develop' into Quality_of_life_fixes 2019-09-20 08:15:05 -04:00
Jaron Krogel 2f4e1b6a69 nexus: cleanup hdfreader test 2019-09-20 05:43:14 -04:00
Jaron Krogel c95e12b054 nexus: add tests for hdfreader module 2019-09-20 05:39:39 -04:00
Jaron Krogel a3dc3ae70b nexus: more flexible testing of float equality 2019-09-20 04:47:07 -04:00
Ye Luo 613a234911 Throw error also in deallocate. 2019-09-19 22:33:46 -05:00
Mark Dewing 047b7ce512
Merge branch 'develop' into nx_test_fileio 2019-09-19 22:17:31 -05:00
Peter Doak 7a816fcd1e More timer granularity supported in VMCBatched. 2019-09-19 19:32:13 -04:00
rcclay 9c86067382 Preliminary test of spin particle set XML specification 2019-09-19 17:19:42 -06:00
Peter Doak fb495c45dc if you turned on timers with ccmake they didn't work 2019-09-19 18:01:49 -04:00
Paul R. C. Kent f75dde4766
Merge pull request #1923 from jtkrogel/nx_fix_skew 
Nexus: fix skew function
 2019-09-19 17:55:27 -04:00
Peter Doak bd2fdc6333 Mallocator throw on size 0 allocations 2019-09-19 17:25:44 -04:00
Peter Doak 312b199ecd Merge branch 'develop' into Quality_of_life_fixes 2019-09-19 17:18:07 -04:00
Peter Doak 4e06b91d7b response to review on VectorSoacontainer + more unit tests 2019-09-19 17:16:17 -04:00
Jaron Krogel cad4f244bc nexus: add tests for fileio module 2019-09-19 17:16:11 -04:00