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legacy
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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atomscf.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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basisset.py
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nexus: add missing basisset.py
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2015-11-20 16:55:48 +00:00 |
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bundle.py
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nexus: attempt to fix job bundling by imposing strict synchronization
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2016-08-25 21:08:00 +00:00 |
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crystal.py
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nexus: add missing basisset.py
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2015-11-20 16:55:48 +00:00 |
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debug.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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developer.py
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nexus: groundwork for qmcpack workflows (Ecut scans, etc.) + small updates
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2016-06-29 15:42:46 +00:00 |
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execute.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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fileio.py
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nexus: groundwork for qmcpack workflows (Ecut scans, etc.) + small updates
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2016-06-29 15:42:46 +00:00 |
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gamess.py
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Greatly expand qmcpack workflows. Major commit, see main text of message.
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2016-11-08 19:40:15 +00:00 |
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gamess_analyzer.py
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nexus: add CCSD(T) energy to energy component
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2016-03-09 21:42:07 +00:00 |
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gamess_input.py
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nexus: update default coord input for gamess
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2016-06-29 15:47:01 +00:00 |
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generic.py
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nexus: groundwork for symmetrized k-point dependency
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2016-11-28 18:33:04 +00:00 |
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graph.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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hdfreader.py
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nexus: allow list input for gamess arrays
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2016-01-27 17:57:49 +00:00 |
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machines.py
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nexus: allow omp thread oversubscription by providing processes per node
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2016-11-11 21:21:52 +00:00 |
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memory.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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nexus.py
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test commit 2, remove a space from nexus.py
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2017-01-18 17:06:37 -05:00 |
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nexus_base.py
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Improve nexus runtime monitoring output.
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2016-12-08 18:47:21 +00:00 |
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numerics.py
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nexus: preliminary equation of state fitting capabilities
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2016-11-17 17:32:09 +00:00 |
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opium.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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periodic_table.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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physical_system.py
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Greatly expand qmcpack workflows. Major commit, see main text of message.
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2016-11-08 19:40:15 +00:00 |
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plotting.py
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nexus: descriptive headers for all files
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2015-07-29 17:41:20 +00:00 |
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project_manager.py
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Improve nexus runtime monitoring output.
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2016-12-08 18:47:21 +00:00 |
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pseudopotential.py
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Greatly expand qmcpack workflows. Major commit, see main text of message.
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2016-11-08 19:40:15 +00:00 |
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pw2casino.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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pwscf.py
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nexus: fix for structure dependency resolution
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2016-12-28 21:58:18 +00:00 |
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pwscf_analyzer.py
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nexus: groundwork for symmetrized k-point dependency
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2016-11-28 18:33:04 +00:00 |
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pwscf_data_reader.py
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nexus: descriptive headers for all files
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2015-07-29 17:41:20 +00:00 |
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pwscf_input.py
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nexus: allow manual nbnd input
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2016-12-13 16:58:54 +00:00 |
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pwscf_postprocessors.py
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nexus: scans of arbitrary parameters in qmcpack workflows
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2016-07-29 18:50:43 +00:00 |
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qmcpack.py
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nexus: fix for structure dependency resolution
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2016-12-28 21:58:18 +00:00 |
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qmcpack_analyzer.py
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nexus: make qmcpack analysis and job bundling more robust
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2016-08-12 15:50:03 +00:00 |
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qmcpack_analyzer_base.py
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nexus: make qmcpack analysis and job bundling more robust
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2016-08-12 15:50:03 +00:00 |
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qmcpack_converters.py
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nexus: native support for pp.x, dos.x, bands.x projwfc.x cppp.x pw_export.x
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2016-07-12 16:41:43 +00:00 |
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qmcpack_input.py
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nexus: addionion flag to force estimator
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2016-12-20 22:51:19 +00:00 |
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qmcpack_method_analyzers.py
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nexus: ensure opt.xml exists prior to resolving jastrow dependency
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2016-08-17 19:38:32 +00:00 |
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qmcpack_property_analyzers.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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qmcpack_quantity_analyzers.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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qmcpack_result_analyzers.py
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nexus: allow user to demand the jastrow from the last optimization series be used
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2016-10-06 20:57:27 +00:00 |
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qmcpack_workflows.py
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nexus: small changes to jastrow opt workflow
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2016-12-15 15:03:57 +00:00 |
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simulation.py
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nexus: bug fix for interdependent workflows
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2016-11-21 19:23:42 +00:00 |
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sqd.py
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nexus: descriptive headers for all files
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2015-07-29 17:41:20 +00:00 |
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sqd_analyzer.py
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nexus: descriptive headers for all files
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2015-07-29 17:41:20 +00:00 |
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sqd_input.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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structure.py
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nexus: small changes to jastrow opt workflow
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2016-12-15 15:03:57 +00:00 |
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superstring.py
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nexus: descriptive headers for all files
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2015-07-29 17:41:20 +00:00 |
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template_simulation.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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unit_converter.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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vasp.py
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Greatly expand qmcpack workflows. Major commit, see main text of message.
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2016-11-08 19:40:15 +00:00 |
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vasp_analyzer.py
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nexus: descriptive headers for all files
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2015-07-29 17:41:20 +00:00 |
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vasp_input.py
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add return_system() to VASP input file class
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2016-12-20 23:04:02 +00:00 |
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xmlreader.py
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Major updates to Nexus: see full text of message
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2015-11-11 19:39:04 +00:00 |
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