fbe779bcce
Compile fix for revs. 6402 and 6399
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6403 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-19 18:28:35 +00:00
8125d07f31
Adding ctest capabilities
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6402 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-13 21:21:32 +00:00
2828381b3c
ability to alter environment per job
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6401 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-13 20:33:08 +00:00
505250db83
Updated AMD Math library on Titan, redirected library's path in toolchain file
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6400 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-07 19:24:15 +00:00
4195c28bf5
Allowed for calculations for larger systems (>1500 particles) using GPUs
...
* rewrote matrix inversion with cuBLAS library
* updated Titan's CUDA toolchain file for linking to cuBLAS
* a tiny change to the GPU memory buffers in a walker
* added finalizing CUDA and related objects
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6399 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-07 19:17:08 +00:00
48eac792b5
Note on Yosemite and Accelerate framework instead of Veclib
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6398 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-06 12:55:23 +00:00
dc5e531fde
fix for g(r) in open boundary conditions
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6397 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-05 20:57:11 +00:00
2e5d08eb34
fix syntax. ready for public release.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6396 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-30 20:17:47 +00:00
699a965b41
updated behavior for Amos supercomputer
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6395 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-30 16:35:09 +00:00
c55b0b8288
remove deprecated nexus source and tools directories
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6394 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 18:54:51 +00:00
5b84a88c89
final nexus rebrand
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6393 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 18:52:03 +00:00
cae5ec13aa
rebrand examples
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6392 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 18:34:44 +00:00
faa5a2bca0
rename nexus user guide
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6391 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 18:26:26 +00:00
45ce792ac6
rebrand user guide contents
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6390 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 18:24:30 +00:00
b682b93736
update Nexus readme
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6389 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 18:02:12 +00:00
5153e1cc6f
update nexus sim tool to properly handle process ids
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6388 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 17:57:30 +00:00
f0323fc7b1
rebrand nexus examples
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6387 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-29 17:54:52 +00:00
bae1c1a107
Cruft removal
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6386 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-28 22:15:40 +00:00
45f249ea14
Remove seemingly old/unused/out of date autoconfigure setup
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6385 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-28 22:09:21 +00:00
a4219af82e
URL fixes
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6384 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-28 22:05:22 +00:00
a654b23eda
URL fix
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6383 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-28 22:02:09 +00:00
47132eee3f
Use Accelerate framework on OS X / Darwin instead of deprecated vecLib. Tested on OS X Mavericks 10.9, should work on Yosemite 10.10
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6382 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-27 22:34:22 +00:00
98abd5e480
Abort when no rcut is given for bspline Jastrows unless BCs are periodic.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6381 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-23 14:19:44 +00:00
baabef1785
new machines and other small changes
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6380 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-22 21:23:19 +00:00
8e82c35775
Added qmca flag to calculate number of samples needed to maintain or reach new error bar on larger system (contributed by tuningmind)
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6379 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-22 20:03:09 +00:00
558c57a254
Ability to resume monitoring of batched jobs if the Nexus host process is killed and restarted.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6378 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-09 14:48:01 +00:00
056f191979
Kill chatter
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6377 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-08 21:46:33 +00:00
a04e147332
Code formatting
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6376 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-08 21:16:55 +00:00
75e9ea3960
RMC now supports resizing reptiles.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6375 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-08 21:16:06 +00:00
22ff3bc463
RMC now supports resizing reptiles.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6374 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-08 21:15:56 +00:00
c452e0fb6b
RMC now supports resizing reptiles.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6373 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-08 20:47:30 +00:00
281c50d4fd
Fast update for RMC
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6372 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-07 15:59:04 +00:00
8dbca47146
Initial VASP implementation in Nexus.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6371 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-06 16:43:30 +00:00
ad04aaa10e
QmcpackAnalyzer now has the ability to validate traces against scalars.dat, etc., for traces written from multiple nodes (HDF only). Could be used as the basis for simple data analysis for traces.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6370 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-06 13:40:16 +00:00
09f20861c9
Traces throttling. Should be stable. Reverted updates related to threaded writes.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6369 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-06 13:35:19 +00:00
3e4b029bcb
RMC-pbyp bug fixing
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6368 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-05 22:52:58 +00:00
74ff608843
Traces throttling. Preliminary, please test before trusting.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6367 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-03 21:44:09 +00:00
e63019fdee
Fully selective traces. Ability to select specific quantities for trace writes.
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6366 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-03 19:43:46 +00:00
2ecc0092a8
Simple README for ppconvert. Should be expanded to point to manual/program description
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6365 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-01 21:54:37 +00:00
473bcbe615
Added Luke's trimmed down version of Ken Esler's ppconvert utility
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6364 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-01 21:52:24 +00:00
824a52228f
Added William's QE5.1 patch and script to automate download and patching
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6363 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-01 21:34:05 +00:00
23c6846183
small fix to handling of aprun options
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6362 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-26 14:01:27 +00:00
deaca41a22
One body density matrix in arbitrary orbital basis (energy density matrix also). ADIOS traces may be adversely impacted (temporary).
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6361 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-24 19:18:11 +00:00
a511738c9b
Added mixing_mode and diagonalization keywords to generate_pwscf_input
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6360 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-24 17:47:18 +00:00
f8c344e7ac
Added reconfiguration parameter to DMC class
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6359 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-24 16:38:45 +00:00
c7fdb8ca79
Speed up p-by-p moves in reptation. Should be usable...
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6358 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-19 22:52:49 +00:00
d8f2aa13ec
Get rid of clever tricks. Not clever if they don't work
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6357 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-18 19:34:11 +00:00
d3cbd285c8
Adding pure estimate of V, and E_L correlation between ends
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6356 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-18 19:33:13 +00:00
4879a2e685
gamess update
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6355 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-18 13:57:47 +00:00
d729471a64
generic handling of multi input file codes
...
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6354 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-17 12:34:29 +00:00
Jaron Krogel