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15793 Commits

Author SHA1 Message Date
Mark Dewing 75b73ac622
Merge branch 'develop' into nx_guard_mpl_dependency 2020-02-04 13:02:55 -06:00
Mark Dewing 1b5a44fc42
Merge pull request #2276 from jtkrogel/nx_update_readme 
Nexus: update installation instructions in the README
 2020-02-04 13:02:10 -06:00
Jaron Krogel 682c1f32c0 nexus: update readme 2020-02-04 11:02:56 -05:00
Jaron Krogel 38e80e7a7f nexus: guard against optional matplotlib dependency 2020-02-04 09:46:14 -05:00
Paul R. C. Kent f0597a550c
Merge pull request #2270 from jtkrogel/nx_release_200 
Nexus: final updates ahead of QMCPACK 3.9.0 release
 2020-02-03 22:11:29 -06:00
Ye Luo 164d746de8
Merge branch 'develop' into nx_release_200 2020-02-04 10:25:43 +08:00
Ye Luo d515c2d93d
Merge pull request #2244 from PDoakORNL/fix_multiplicity 
Working Population Control for DMCBatched driver
 2020-02-04 10:25:25 +08:00
Peter Doak 7799199420 reverting revert to revert 2020-02-03 18:24:31 -05:00
Peter Doak 24d2cec34b reverting changes to legacy WalkerControlBase 2020-02-03 18:21:05 -05:00
Peter Doak 79bb6fd71d
Merge branch 'develop' into fix_multiplicity 2020-02-03 12:27:14 -06:00
Jaron Krogel 2c3aed80df update changelog for Nexus 2.0 2020-02-03 11:50:26 -05:00
Jaron Krogel e917d25a91 nexus: update version to 2.0.0 2020-02-03 11:46:34 -05:00
Jaron Krogel 6bc117c2cc finish updating labs to python3 2020-02-03 11:30:29 -05:00
Jaron Krogel 50b9374228 nexus: add backwards compatibility w/ old results dir default 2020-02-03 10:03:21 -05:00
Jaron Krogel 6bd20c8520 nexus: update default results dir 2020-02-03 09:49:33 -05:00
Ye Luo 38f871b07a
Merge pull request #2268 from Paul-St-Young/bw 
update blue waters build script
 2020-02-01 20:09:54 +08:00
Ye Luo 360d80e5c7
Merge branch 'develop' into bw 2020-02-01 18:13:08 +08:00
Ye Luo a0211b9f33
Merge pull request #2267 from jtkrogel/nx_fix_load 
Nexus: add interoperability support for old (Python 2) workflow data
 2020-02-01 18:12:54 +08:00
Ye Luo 0b449983c7
Merge branch 'develop' into nx_fix_load 2020-02-01 16:56:09 +08:00
Ye Luo 4633d0955c
Merge pull request #2266 from jtkrogel/nx_ecp_sign 
Nexus: add plotting capability for non-local pseudopotentials
 2020-02-01 16:55:37 +08:00
Ye Luo 6d41e8bd6f
Merge branch 'develop' into nx_ecp_sign 2020-02-01 11:46:53 +08:00
Ye Luo 4f113235ae
Merge pull request #2265 from QMCPACK/prckent-patch-2 
Add nexus ntest to jenkins_oxygen_cpu.sh
 2020-02-01 11:46:24 +08:00
Ye Luo 1324fd89db
Merge branch 'develop' into prckent-patch-2 2020-02-01 10:49:23 +08:00
Peter Doak 5d858cceda
Merge branch 'develop' into fix_multiplicity 2020-01-31 20:49:06 -05:00
Paul R. C. Kent 56994e9b9f
Merge pull request #2264 from Paul-St-Young/golub 
update taub to golub in test_machines
 2020-01-31 18:54:08 -05:00
Paul Young 6f7cb1b517 update blue waters build script 2020-01-31 14:34:29 -06:00
Jaron Krogel e0d2b6dbbc nexus: support loading pickle files created with Python 2 2020-01-31 14:32:57 -05:00
Jaron Krogel 0905b49367 nexus: add plotting capability for NL PP operator 2020-01-31 14:21:59 -05:00
Peter Doak 68c959edd4 Merge branch 'develop' into fix_multiplicity 2020-01-31 14:16:14 -05:00
Peter Doak f47c85274e right now the multi rank vmcbatch_dmcbatch short test fails 2020-01-31 14:11:44 -05:00
Peter Doak a8c8b2b476 fix return values of doNotBranch weight != global population 2020-01-31 14:07:38 -05:00
Peter Doak 02c7b98895 domcumentation comments 2020-01-31 14:07:38 -05:00
Peter Doak 4553e2423d clean up of dead or unecessary code 2020-01-31 14:07:38 -05:00
Peter Doak 74d9dd506f remove walker_offsets not used in MCPopulation or unified drivers 2020-01-31 14:07:38 -05:00
Peter Doak 6775f119bb multi-rank short test for dmc(batch) reveals issue for batch 2020-01-31 14:07:37 -05:00
Paul R. C. Kent 48671f86a3
Merge branch 'develop' into golub 2020-01-31 13:58:54 -05:00
Paul R. C. Kent f3f08561d2
Add nexus ntest to jenkins_oxygen_cpu.sh 
Full precision real build only since nexus ntest tests are independent of QMCPACK
 2020-01-31 11:28:26 -05:00
Paul Young 8acdd5ab69 update taub to golub in test_machines 2020-01-31 09:19:21 -06:00
Ye Luo 7ec4b00cc1
Merge pull request #2259 from markdewing/allow_empty_particleset 
Allow empty particleset in the input
 2020-01-31 21:24:28 +08:00
Ye Luo 5afc169f64
Merge branch 'develop' into allow_empty_particleset 2020-01-31 18:23:53 +08:00
Ye Luo 60c1cd40b8
Merge pull request #2262 from Paul-St-Young/golub 
update Golub
 2020-01-31 18:15:39 +08:00
Ye Luo 24188150a3
Merge branch 'develop' into golub 2020-01-31 14:12:04 +08:00
Ye Luo d54aa13c47
Merge pull request #2261 from QMCPACK/mmorale3-patch-1 
Update pyscf_utils.py
 2020-01-31 14:11:12 +08:00
Ye Luo cac8ea09b5
Merge branch 'develop' into mmorale3-patch-1 2020-01-31 11:52:47 +08:00
Ye Luo a8f87da9e7
Merge pull request #2260 from markdewing/hdf5_not_found_message 
Update HDF5 not found message.
 2020-01-31 11:52:26 +08:00
Paul R. C. Kent d79012eaa3
Merge branch 'develop' into hdf5_not_found_message 2020-01-30 19:11:57 -05:00
Paul Young 6feb46e344 update Golub 
University of Illinois Urbana-Champaign campus cluster
 2020-01-30 16:32:39 -06:00
mmorale3 2df3279707
Update pyscf_utils.py 2020-01-30 12:56:54 -08:00
Paul R. C. Kent ed93b6bf84
Merge branch 'develop' into allow_empty_particleset 2020-01-30 15:43:08 -05:00
Paul R. C. Kent 145e6eeac3
Merge pull request #2258 from QMCPACK/prckent-patch-1 
Reconfiguration is disabled in CHANGELOG
 2020-01-30 15:17:47 -05:00