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240 Commits

Author SHA1 Message Date
Paul Kent e8b9f0deb0 Script to build NEXUS user guide. Remove old PDF versions and intermediate files 2018-06-29 14:16:42 -04:00
Mark Dewing 513afd4056
Merge branch 'develop' into nx_gamess_examples 2018-06-22 11:21:14 -05:00
Jaron Krogel a39d361c28 nexus: add initial gamess examples 2018-06-21 08:14:34 -04:00
M. Chandler Bennett f356c0a27b Changing opt_dets -> opt_det_coeffs 2018-06-14 07:42:55 -04:00
M. Chandler Bennett 81da022d21 1) Adding flag to convert4qmc to turn on optimization CI coefficients and setting default behavior to false. 2) Including this functionality into Nexus. 2018-06-13 22:56:17 -04:00
Ye Luo 5fc28bd783
Merge branch 'develop' into nx_fix_convert4qmc 2018-06-08 15:10:32 -05:00
Jaron Krogel 3f59047b64 nexus: judge convert4qmc completion as successful if either wfj.xml or wfnoj.xml are produced and accept the wavefunction from either file as input to qmcpack 2018-06-08 14:15:32 -04:00
Cody Melton 75980aa41c Merge branch 'develop' of http://github.com/camelto2/qmcpack into nexus_stampede 2018-06-07 14:28:22 -04:00
Cody Melton 9c5b47292c changes for nexus_stampede 2018-06-07 13:21:35 -05:00
Jaron Krogel 2045395c92 nexus: remove redundant example ctests and fix failing nexus settings ctest 2018-06-06 11:53:10 -04:00
Jaron Krogel 01b95d5595 nexus: remove generate_only test override and modernize/clean examples 2018-06-06 10:53:31 -04:00
Jaron Krogel aa2749e7fe nexus: improve user example tests 2018-06-04 14:47:37 -04:00
Paul R. C. Kent 036411826f
Merge branch 'develop' into nx_example_tests 2018-06-01 13:37:38 -04:00
Jaron Krogel d9004e31b6 nexus: fix array initialization in GAMESS input class 2018-05-31 15:14:30 -04:00
Jaron Krogel 007cee76d4 nexus: add and check return code for executed commands in ntest 2018-05-31 13:40:48 -04:00
Jaron Krogel b1321b2598 nexus: enable command line and add user example tests 2018-05-31 10:33:41 -04:00
Jaron Krogel c9332e60ee nexus: enable poscar and chgcar file i/o 2018-05-23 08:09:42 -04:00
Jaron Krogel 1fd929f00c nexus: remove cost tolerance, tighten logic 2018-05-21 16:09:48 -04:00
Jaron Krogel 0ffbd88127 nexus: add qmcpack default cost to QmcpackAnalyzer 2018-05-21 14:11:40 -04:00
Jaron Krogel 8a5953a405 nexus: fix QmcpackAnalyzer when energy cost is excluded 2018-05-21 13:52:39 -04:00
Cody Melton eda358daf5 nexus compatible with stampede2 2018-05-16 10:48:50 -05:00
Jaron Krogel eeddee3647 nexus: replace qmcapp with qmcpack 2018-05-11 10:11:31 -04:00
Jaron Krogel 273245c8f4 nexus: fix LiH example 2018-05-11 10:04:13 -04:00
Jaron Krogel 02f26a5cf3 Fix missing pseudopotentials in Nexus 2018-05-04 11:27:39 -04:00
Jaron Krogel b71bfdefe1 nexus: add extra protection around file removal 2018-04-30 12:55:34 -04:00
Mark Dewing 3d63a38a1e
Merge branch 'develop' into nxtest 2018-04-27 14:22:00 -05:00
Jaron Krogel e60c6df54d integrate ntest with ctest 2018-04-27 13:11:18 -04:00
Jaron Krogel 6bbb1a50cc add ability to join subsequent series as a single data source 2018-04-26 17:08:31 -04:00
Jaron Krogel b6560cde57 fix default y axis range for trace plots 2018-04-26 12:51:31 -04:00
Jaron Krogel 75021d192e fix prefix list when performing twist averaging 2018-04-26 12:22:13 -04:00
Jaron Krogel 636f5e61ba nexus: add ctest compatibility mode 2018-04-11 16:14:37 -04:00
Jaron Krogel d268f4c4ab nexus: finish up basic settings test 2018-04-09 11:52:28 -04:00
Jaron Krogel 1c1774c8d0 Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into nxtest 2018-04-06 14:56:06 -04:00
Jaron Krogel c9d732a081 Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into nxdev 2018-04-06 17:41:32 +00:00
Jaron Krogel 3cd7e10419 nexus: add hybrid rep 2018-04-06 17:40:22 +00:00
Jaron Krogel 89aa086453 nexus: adjustments for working on Mira 2018-04-06 16:01:17 +00:00
Jaron Krogel 161515a188 nexus: preliminary testing framework 2018-03-02 09:22:21 -05:00
Jaron Krogel 2c28f6983d nexus: enable gamess hdf5 workflow 2018-02-20 10:24:52 -05:00
Jaron Krogel 98a8cc5bfd Add kspace jastrow test 2018-01-30 10:08:58 -05:00
Jaron Krogel 40f43fab9f nexus: fix qfit for variable length input data 2017-12-21 14:09:13 -05:00
Jaron Krogel 7b224c6512 nexus: modify qmca to print output in same order as inputted files 2017-12-20 15:41:28 -05:00
Jaron Krogel d05689f91a nexus: fix qmcpack analyzer to handle stat.h5 data with or without value_squared 2017-12-14 09:58:32 -05:00
Jaron Krogel abc803952a nexus: fix bad default for pw2qmcpack input 2017-12-08 13:35:36 -05:00
Mark Dewing 37c8794310 Skip Nexus example tests if numpy is not present 
Fixes #484
 2017-11-10 10:21:34 -06:00
Jaron Krogel 9242a84cfa nexus: fix k-point add for tiling corner case 2017-11-08 09:24:29 -05:00
Jaron Krogel 9c36dff459 nexus: guard against save fail on analysis step of workflows 2017-11-07 10:33:42 -05:00
Jaron Krogel c57a843db4 nexus: include changes in pwscf_postprocessors 2017-11-06 13:19:57 -05:00
Jaron Krogel edb0733130 nexus: add QE postproc support in qmcpack_workflows 2017-11-06 13:05:39 -05:00
Jaron Krogel 9c7d20abb8 nexus: fix failing LiH test 2017-11-03 14:13:39 -04:00
Jaron Krogel 4bcf313158 nexus: tiling fix when net_spin="low", ability to plot gaussian primitive widths 2017-11-03 10:10:31 -04:00