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Rc 3100 #2784

Merged
merged 1,791 commits into from
Nov 10, 2020
Merged

Rc 3100 #2784

merged 1,791 commits into from
Nov 10, 2020

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prckent
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@prckent prckent commented Nov 10, 2020

Proposed changes

3.10.0 release

What type(s) of changes does this code introduce?

  • Bugfix
  • New feature
  • Code style update (formatting, renaming)
  • Refactoring (no functional changes, no api changes)
  • Build related changes
  • Documentation content changes

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

sulfur, nitrogen. No PRs have been merged since the "weeklies" that ran over the weekend.

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes. Code added or changed in the PR has been clang-formatted
  • Yes. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • Yes. Documentation has been added (if appropriate)

PDoakORNL and others added 30 commits September 23, 2020 11:59
@PDoakORNL
rename WalkerElementsFile
13efd3a
@PDoakORNL
propagate file name change
2d043a3
@PDoakORNL
cleanup
c9d7795
@markdewing
Address code review issues
a14068d 
Rename crowd-local data structure to CostFunctionCrowdData and move to its own .h/.cpp file.

Remove the crowd_size and curr_crowd_size state from CostFunctionCrowdData.

Prefix accessors with get_*
@prckent
Merge pull request #2672 from PDoakORNL/dmc_population_cont
abc5dc1 
Improve DMC Batch implementation: correct accept ratio, dev time validity checks, less wrong transfered walker state
@markdewing
Add get_ prefix to more member accessors
aa46bd5
@ye-luo
Introduce test_spo_collection_input_spline
56048be
@ye-luo
sposet_collection instead of sposet_builder tag.
0c99c7b
@ye-luo
Capture all three input styles.
611c0a1
@ye-luo
Split test_wavefunction to test_wavefunction_determinant/jastrow/tria…
5b4d89e 
…lwf/sposet
@ye-luo
Add test_spo_collection_input_LCAO_xml
6f15ed7
@ye-luo
Add test_spo_collection_input_MSD_LCAO_h5.
7e5556b
@markdewing
Removed unused member variables
ab10f52
@ye-luo
Fix LCAO initialization precision loss in MP.
c026119
@ye-luo
Restore more unit tests in LCAO.
176bf54
@ye-luo
A bit cleaning.
c164b22
@ye-luo
Merge branch 'fix-lcao-MP' into cleanup-spo-input
eca0779
@ye-luo
Correct SPOSetScanner.
31a0043
@ye-luo
Fix complex build.
de4aeac
@ye-luo
Add guard for float point type.
83eee73
@ye-luo
Merge pull request #2726 from ye-luo/fix-lcao-MP
4ad3714 
Fix LCAO initialization precision loss in mixed precision build
@ye-luo
Merge branch 'develop' into cleanup-spo-input
743bfd0
@markdewing
Add comments for variables
601ab57
@ye-luo
Introduce processChildren.
e21121d
@camelto2
fix soecp evaluation
5a39201
@prckent
Sensible error message
d015bc4
@ye-luo
Merge pull request #2727 from ye-luo/cleanup-spo-input
f4d5d27 
Add unit tests for sposet input styles
@prckent
Merge branch 'develop' into opt_crowds
7004b12
@ye-luo
Merge pull request #2725 from markdewing/opt_crowds
9933e1e 
Add crowds to optimizer cost function
@camelto2
fix 4pi normalization to RealType for mixed build
4ffac67
jtkrogel and others added 24 commits October 30, 2020 14:00
@jtkrogel
update nexus flags
5e739ab
@jtkrogel
fix stray typo in header
96332a0
@jtkrogel
clean up commented code
d390106
@jtkrogel
cleanup header
c5e3a4b
@ye-luo
Merge branch 'develop' into mstd_l2_dmc
f075a63
@ye-luo
Use serial MKL with non Intel compiler by default.
d3c1cef
@prckent
Merge pull request #2777 from ye-luo/better-mkl
6f7da2d 
Use serial MKL with non-Intel compilers by default
@jtkrogel
handle another mixed precision upcast
2b4873d
@jtkrogel
Merge branch 'mstd_l2_dmc' of https://github.com/jtkrogel/qmcpack int…
dadebac 
…o mstd_l2_dmc
@ye-luo
Merge remote-tracking branch 'github/develop' into mstd_l2_dmc
89075f1
@ye-luo
Fix GCC reorder warning.
6ecd2fc
@ye-luo
Merge pull request #1948 from jtkrogel/mstd_l2_dmc
6b11c06 
L2 DMC
@ye-luo
Raise cmake minimum to 3.12
296c09d
@ye-luo
Require 3.14 if USE_OBJECT_TARGET is in use.
961e156
@ye-luo
Merge pull request #2779 from ye-luo/raise-cmake-version
664595b 
Raise cmake minimum to 3.12
@ye-luo
Rename Platforms/OpenMP to Platforms/OMPTarget.
52943b6
@ye-luo
Rename classes as well.
effac82
@ye-luo
Rename unit test.
1f7947f
@prckent
Merge pull request #2780 from ye-luo/rename-omptarget
abde2d1 
Rename offload class/file/folder names to omptarget
@ye-luo
One missing change OMP to OMPTarget.
0465d76
@ye-luo
Merge pull request #2782 from ye-luo/rename-omptarget
adc417c 
One missing change OMP to OMPTarget
@prckent
recent updates
862fdfb
@prckent
Merge pull request #2783 from prckent/log
a509816 
Update changelog ahead of release
@prckent
Increase version number, update release notes for 3.10.0
6b90043
@prckent prckent requested a review from ye-luo November 10, 2020 19:51
@prckent
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prckent commented Nov 10, 2020

Per https://github.com/QMCPACK/qmcpack/wiki/Release-process please check the version and changelog are updated appropriately.

@prckent
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prckent commented Nov 10, 2020

"ctest -R deterministic" check using Intel2019.1.3 on sulfur OK.

@prckent prckent merged commit f775d65 into master Nov 10, 2020
@prckent prckent deleted the rc_3100 branch November 10, 2020 21:25
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