fb65b4e84f
clean up nofk input block, add nexus support
2017-09-08 14:22:56 -04:00
c48aeb41f4
QMCPACK manual entry for timestep fitting tool
2017-08-29 12:17:52 -04:00
92cf871e29
nexus: add makov payne correction, make plotting robust
2017-08-08 10:31:27 -04:00
53a6bbb492
nexus: better support for density file postprocessing, support for QE angle keywords
2017-08-02 14:33:50 -04:00
1f684f8086
Update machines.py
2017-07-26 16:39:54 -04:00
ad604dde7a
Change name of local machine file
2017-07-26 16:17:30 -04:00
83dc03e6aa
Add local machine to Nexus
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This change will allows local clusters, which is not available for vast users, survive after version update.
2017-07-26 15:36:22 -04:00
8d783fb184
exit_call = sys.exit to work with ipython
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exit_call = exit: ipython does not recognize exit (NameError: name 'exit' is not defined). sys.exit should work for all environments.
2017-07-24 15:15:58 -04:00
9da70c89ae
nexus: add Cori at NERSC
2017-06-19 16:38:21 -04:00
db77f3dd5b
nexus: better guard for structure file and internal consistency
2017-06-12 14:25:04 -04:00
828a88fae1
nexus: forbid bundling sims that depend on each other
2017-06-01 16:30:34 -04:00
5da1c1be6f
nexus: fix for net_spin="low" in generate_physical_system
2017-06-01 13:27:34 -04:00
6d574eff85
add bundled job fix
2017-05-25 16:03:06 -04:00
4c31e176ff
fix for parallel pw2qmcpack workflow, small updates to pwscf and qmcpack inputs, add basic ability to serialize objects
2017-05-25 14:32:29 -04:00
02ef45e364
nexus: fix __main__ in structure.py
2017-03-22 13:20:42 -04:00
c1a6616cf2
nexus: remove spurious line
2017-03-22 12:22:23 -04:00
adb2b30527
nexus: improve optimal_tilematrix routine
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optimal_tilematrix (structure.py) is improved in the following ways:
1) Accelerated computation of candidate tilematrix determinants for target volume matching.
2) Ability to use a mask array to restrict form of tilematrix search, e.g. only look for tilings of the form:
x x 0
x x 0
0 0 x
3) Use of wigner radius to select among cells w/ equivalent inscribing radius.
4) Use of devation of cubic shape (as judged by face diagonals) to select among cells w/ equivalent wigner radius.
5) Prioritization of certain tile matrix aesthetics (diagonal, symmetric, etc) to select among cells w/ equivalent cubicity
Changes result in speedup of ~5x and superior cell selection for typical problem sets over the original algorithm.
2017-03-22 11:53:53 -04:00
2440d88744
nexus: add comment about +1 added to tiling vector
2017-02-22 09:40:41 -05:00
1287ba335c
nexus: fix non-integer diagonal tiling case and greatly increase its speed
2017-02-21 16:19:54 -05:00
fa9a49b4be
nexus: fix if statement in machines.py
2017-02-01 12:09:13 -05:00
f1e7c52018
nexus: add machine supermuc at LRZ
2017-01-31 14:42:59 -05:00
59b307f55f
qmca: keep weight correct
2017-01-27 16:31:36 -05:00
e65ba41ac5
qmca: make TotalTime, TotalSamples, Efficiency compatible with provided equilibration time
2017-01-27 16:27:24 -05:00
c4bc77f2a4
nexus: bugfix for case sensitivity issues in pwscf input
2017-01-27 10:05:36 -05:00
169b85f258
nexus: add functionality to average (relaxed) bulk positions into a subcell related by tiling
2017-01-25 14:02:17 -05:00
2f2590159f
nexus: small fix for pwscf restarts
2017-01-20 11:27:42 -05:00
1cb8131217
nexus: enable automatic pwscf restarts
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use restartable=True in generate_pwscf to enable\nwill automatically restart if prior run has finished and either a time limit is reached or non-convergence is evident
2017-01-19 16:53:57 -05:00
04f55519b5
Nexus: Display memory of child processes
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Currently the polling output only shows the memory of the python process
running Nexus. Show the memory used by all the child processes as well.
2017-01-19 14:40:56 -06:00
c4ab3a2f4f
test commit 2, remove a space from nexus.py
2017-01-18 17:06:37 -05:00
10183b59fa
test commit, add a space to nexus readme
2017-01-18 15:43:23 -05:00
a84adc6e3f
nexus: fix for structure dependency resolution
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7384 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-28 21:58:18 +00:00
165ebe2c18
nexus: enable bypass of orbital dependency via user defined orbital file
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7382 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-27 21:10:01 +00:00
db62146644
add return_system() to VASP input file class
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7366 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-20 23:04:02 +00:00
848bc4cdb5
nexus: addionion flag to force estimator
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7365 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-20 22:51:19 +00:00
b7e9bf54e4
nexus: small changes to jastrow opt workflow
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7347 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-15 15:03:57 +00:00
cf2c8fdcbe
nexus: allow manual nbnd input
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7345 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-13 16:58:54 +00:00
f2a97e44f0
nexus: small fixes
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7338 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-09 17:34:55 +00:00
8006dc5b4d
nexus: improve jastrow input handling
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7330 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-08 21:33:38 +00:00
17221f3c91
Improve nexus runtime monitoring output.
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Print the actual elapsed time rather than the poll iteration number.
If the progress_tty setting is True and the log output is to a terminal,
update the progress output by overwriting the line.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7329 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-08 18:47:21 +00:00
b0a49c532a
nexus: enable job bundling in scanned qmcpack workflows
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7312 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-05 22:31:28 +00:00
80b64ef00d
nexus: fixed for mixed use of scf and nscf in qmcpack_workflows
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7305 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-01 21:22:15 +00:00
e5c1826014
nexus: enable custom directory naming for scanned variables in qmcpack workflows
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7293 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-29 20:19:25 +00:00
3dc2646099
nexus: support for generating partitioned sposet input
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7288 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-28 21:14:22 +00:00
bba3a5f524
nexus: groundwork for symmetrized k-point dependency
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7286 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-28 18:33:04 +00:00
bcda61b128
nexus: make sure integers are integers after tiling
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7285 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-28 17:43:39 +00:00
858274eca0
nexus: fix for rare tiling case where an integer tiling vector cannot be found
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7260 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-22 17:58:45 +00:00
a8326395c8
nexus: fix multilevel scans in qmcpack workflows involving physical system inputs
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7254 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-21 21:58:36 +00:00
c67b90fd4d
nexus: bug fix for interdependent workflows
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7252 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-21 19:23:42 +00:00
ce3a312582
nexus: allow QIxml initialized from dictionary
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7251 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-21 16:19:44 +00:00
19b9948e90
nexus: enable permissive I/O for qmcpack input
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7250 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-11-21 15:21:36 +00:00
Jaron Krogel