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8545 Commits

Author SHA1 Message Date
Paul Kent 97933d2e69 Unrelease changes 2018-01-26 14:06:11 -05:00
Mark Dewing 83cad98cce
Merge pull request #646 from kylanpaa/nofk_k_cutoff 
Modified the k-grid for the momentum estimator and removed compQ
 2018-01-25 11:18:25 -06:00
Paul R. C. Kent 15eaffaf3d
Merge branch 'develop' into nofk_k_cutoff 2018-01-25 11:39:23 -05:00
Ilkka Kylanpaa 3721216e0d removed accidentally added derivatives related modifications 2018-01-25 11:23:09 -05:00
Ilkka Kylanpaa a366b13a75 removed kpt=ikpt; now kpt=Lattice.k_cart(ikpt); kgrid is now in putSpecial (and removed from makeClone) 2018-01-25 11:18:49 -05:00
Ilkka Kylanpaa e4fbc1867c changed min_Length to 2*WS radius, modified the logic, and other small changes... 3D code tested 2018-01-25 10:43:33 -05:00
Paul R. C. Kent 7d7b572af4
Merge pull request #650 from markdewing/ci_reader_fix 
Fix infinite loop when reading CI coeffs
 2018-01-24 17:08:47 -05:00
Paul R. C. Kent 20c45f1867
Merge branch 'develop' into ci_reader_fix 2018-01-24 16:19:59 -05:00
Mark Dewing 48cc3acc6e
Merge pull request #648 from ye-luo/opt-JeeI 
optimized JeeI
 2018-01-24 15:14:58 -06:00
Ye Luo 0e21ec4de2 A bit cleaning. 2018-01-23 23:48:43 -06:00
Ye Luo ecdda4738b Add JeeI integration tests. 2018-01-23 23:42:45 -06:00
Ye Luo e45220867f Use displs from neighbour list in Derivatives. 2018-01-23 23:42:45 -06:00
Ye Luo 766746e63e Swap neighbour list index. 2018-01-23 23:42:45 -06:00
Ye Luo c0f506caf7 Include displacesments in the neighbour list. 2018-01-23 23:42:45 -06:00
Ye Luo 97e8dc892b Minor change. 2018-01-23 23:42:45 -06:00
Ye Luo a582401676 Minor change. 2018-01-23 23:42:45 -06:00
Ye Luo 055010155e Buffer works in the computeU3 of JeeI SoA. 2018-01-23 23:42:45 -06:00
Ye Luo 3b1e4fe09d Buffer works in the computeU of JeeI SoA. 2018-01-23 23:42:45 -06:00
Ye Luo b899487085 Opt JeeI. 2018-01-23 23:42:45 -06:00
Ye Luo a17ded7a56 Use the WS radius in reciprocal space. 2018-01-23 16:29:19 -06:00
Ilkka Kylanpaa 2740ce7a9e added a few comments and other small adjustments 2018-01-22 14:15:48 -05:00
Ilkka Kylanpaa 6cab6f010a untabified and removed trailing white spaces 2018-01-22 13:45:23 -05:00
Ilkka Kylanpaa d77455a2b6 simultaneous collection of sphere and directional enabled 2018-01-22 13:25:09 -05:00
Mark Dewing 8c204a98e8 Fix infinite loop when reading CI coeffs 
The loop for reading CI coefficients in a detlist element skips
processing if the coefficient is less than the cutoff value.  Need
to advance to the next element in this case.
 2018-01-22 10:43:11 -06:00
Ilkka Kylanpaa 1368295955 changes to the output text 2018-01-22 10:14:09 -05:00
Paul R. C. Kent 8357c369bd
Merge pull request #644 from markdewing/sanitize_git 
Escape quotes in git subject lines
 2018-01-19 21:03:05 -05:00
Ilkka Kylanpaa fad9f96b64 deleted compQ and modified input parameters to kmax or kmax0, kmax1, kmax2 2018-01-19 16:40:21 -05:00
Mark Dewing 37b6270749 Escape quotes in git subject lines 
Taken from miniqmc: https://github.com/QMCPACK/miniqmc/pull/84
 2018-01-19 14:49:36 -06:00
Graham Lopez d59a2b3f07
Merge pull request #643 from markdewing/gitrev_fix 
Skip git-rev files for non-git builds.
 2018-01-19 15:31:00 -05:00
Mark Dewing 66b4dd153f Skip git-rev files for non-git builds. 
For builds that do not come from a git repository, the git-rev.h file
is empty.  Change the code so git-rev.h and git-rev-tmp.h are not
referenced, and are not even created.

Hopefully this can address a Spack issue where sometimes either file
is not found.
 2018-01-19 12:06:52 -06:00
Ilkka Kylanpaa e7e8de3bf4 modified n(k) input options with kmax option and defaults 2018-01-18 13:33:06 -05:00
Paul R. C. Kent c426e64999
Merge pull request #642 from markdewing/vtune_api 
Add VTune API support
 2018-01-17 16:27:50 -05:00
Mark Dewing f67a940723 Fix small grammar error in external tools chapter 2018-01-17 11:11:23 -06:00
Mark Dewing 4e7a66e9b6 Add USE_VTUNE_API macro. 2018-01-17 10:37:04 -06:00
Mark Dewing ae620a7718 Add manual chapter on External Tools 
Add a section on VTune.
 2018-01-17 10:15:27 -06:00
Mark Dewing 9c71c39534 Add VTune API support 
The more general USE_VTUNE_API will check that the ittnotify.h include file and
the libittnotify library can be found.

Add the VTune include directory to CMAKE_CXX_FLAGS (-I<vtune include dir>)
Add the VTune library directory to CMAKE_LIBRARY_PATH (no -L)

The more specific USE_VTUNE_TASKS will add task API calls to the timers.
This also requires a knob or option to be enabled at collection time as
the task API information is not collected by default.
 2018-01-16 13:54:45 -06:00
Paul R. C. Kent 8c28ec7329
Merge pull request #640 from markdewing/compare_h5diff 
Use h5diff to compare HDF output files
 2018-01-12 17:32:49 -05:00
Mark Dewing f6890bc42f Use h5diff to compare HDF output files 
The FindHDF module sets the variable HDF5_DIFF_EXECUTABLE.
This should the make the tests independent of variations in the output of h5dump.
 2018-01-12 14:33:32 -06:00
Paul R. C. Kent bdb1698233
Merge pull request #607 from anbenali/PySCF_Conv 
PySCF Converter
 2018-01-12 14:59:11 -05:00
Paul R. C. Kent 675e7c7912
Merge branch 'develop' into PySCF_Conv 2018-01-12 14:33:20 -05:00
Paul R. C. Kent d7e1b790cd
Merge pull request #635 from anbenali/SOA_HDF5 
HDF5 Reader for SOA code
 2018-01-12 14:07:24 -05:00
Paul R. C. Kent 5401446e19
Merge branch 'develop' into SOA_HDF5 2018-01-12 12:57:11 -05:00
Paul R. C. Kent 78727adc86
Merge pull request #639 from ye-luo/fix-nonblocking-maxcopy 
Fix nonblocking maxcopy
 2018-01-12 12:38:26 -05:00
Paul R. C. Kent 3147590573
Typo fix 2018-01-12 12:03:13 -05:00
Ye Luo b3bb94bad2 Merge remote-tracking branch 'github/develop' into PySCF_Conv 2018-01-11 21:50:51 -06:00
Anouar Benali be1b08aedb Missing CmakeLists.txt file 2018-01-11 21:45:16 -06:00
Anouar Benali e4f5e75629 Intialize variable in constructor to the same default=Gaussian instead of Gaussian-G2 in Pyscf. 2018-01-11 21:45:16 -06:00
Anouar Benali 05813ba938 correct bug : do not dump hdf5 if using pyscf 2018-01-11 21:45:16 -06:00
Anouar Benali e9f28206e0 Tests for converter and Molecular systems with Quantum Package AND PYSCF 
taring the output of Quantum Package to reduce number of files

remove commented code

Fixed all requests from P. Kent. Added tests for FeCO6 from gamess and pyscf in B3LYP and HDF5

Soft links to duplicate files
 2018-01-11 21:44:59 -06:00
Ye Luo e99ae24c7e Abort code if there is error. 2018-01-11 21:05:03 -06:00