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basisset.py
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nexus: lib fixes identified via 2to3
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2019-11-21 17:13:17 -05:00 |
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bundle.py
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nexus: finish bundle tests
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2019-10-30 08:42:32 -04:00 |
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debug.py
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nexus: add tests for developer module
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2019-09-16 15:50:21 -04:00 |
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developer.py
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nexus: move new functions into utilities
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2019-11-21 09:05:23 -05:00 |
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execute.py
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nexus: move new functions into utilities
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2019-11-21 09:05:23 -05:00 |
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fileio.py
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Utilizing class's memder variables rather than passing them to function
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2020-07-20 14:11:36 -04:00 |
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gamess.py
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nexus: merge with mainline
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2019-12-20 09:27:31 -05:00 |
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gamess_analyzer.py
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nexus: merge with mainline
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2019-12-20 09:27:31 -05:00 |
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gamess_input.py
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nexus: py3 tests pass up to qmcpack_analyzer
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2019-11-21 08:47:21 -05:00 |
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gaussian_process.py
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nexus: eliminate xrange from lib
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2019-11-21 15:45:02 -05:00 |
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generic.py
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nexus: finish rmg_transform, add tests
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2020-11-06 14:41:49 -05:00 |
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grid_functions.py
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nexus: additional grid function methods
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2020-09-17 13:05:36 -04:00 |
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hdfreader.py
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nexus: py3 tests pass for executables
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2019-11-21 11:32:42 -05:00 |
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machines.py
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nexus: remove duplicate class
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2021-04-05 16:33:19 -04:00 |
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memory.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
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nexus.py
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nexus: add rmg simulation class
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2021-01-12 14:20:15 -05:00 |
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nexus_base.py
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nexus: update default results dir
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2020-02-03 09:49:33 -05:00 |
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numerics.py
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nexus: add layer and symmetry functions
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2020-01-31 15:22:36 -05:00 |
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observables.py
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nexus: fix tests on summit
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2021-03-03 14:44:03 -05:00 |
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periodic_table.py
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nexus: py3 tests pass up to xmlreader
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2019-11-20 13:11:49 -05:00 |
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physical_system.py
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nexus: finish first rmg input tests
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2020-10-09 09:28:48 -04:00 |
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plotting.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
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project_manager.py
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nexus: py3 tests pass up to qmcpack_analyzer
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2019-11-21 08:47:21 -05:00 |
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pseudopotential.py
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Add h-channel to list of potential local channels in potential.
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2021-02-14 21:52:33 -05:00 |
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pwscf.py
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nexus: add tests for qmcpack converter simulations
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2019-11-07 11:55:36 -05:00 |
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pwscf_analyzer.py
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Fix pwscf analyzer when eigenvalues touch
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2021-03-23 21:30:25 -04:00 |
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pwscf_data_reader.py
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nexus: fix integer division
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2019-11-21 16:24:24 -05:00 |
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pwscf_input.py
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Merge branch 'develop' into nx_rmg
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2021-02-17 18:29:03 -06:00 |
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pwscf_postprocessors.py
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nexus: py3 tests pass up to qmcpack_analyzer
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2019-11-21 08:47:21 -05:00 |
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pyscf_analyzer.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
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pyscf_input.py
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nexus: py3 tests pass up to qmcpack_analyzer
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2019-11-21 08:47:21 -05:00 |
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pyscf_sim.py
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nexus: afqmc molecular workflows operable
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2019-10-08 15:13:46 -04:00 |
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qmcpack.py
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nexus: fix file matching
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2020-07-29 17:50:40 -04:00 |
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qmcpack_analyzer.py
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nexus: fix integer division
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2019-11-21 16:24:24 -05:00 |
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qmcpack_analyzer_base.py
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nexus: py3 tests pass up to qmcpack_analyzer
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2019-11-21 08:47:21 -05:00 |
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qmcpack_converters.py
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Deprecate gamessAscii from all files including nexus
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2020-10-14 11:05:00 -05:00 |
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qmcpack_input.py
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nexus: add support for batched spin density estimator
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2021-01-27 11:47:13 -05:00 |
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qmcpack_method_analyzers.py
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nexus: fix keys usage
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2019-11-21 16:00:44 -05:00 |
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qmcpack_property_analyzers.py
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Fix a nexus bug and warning in Jastrow read from QMCPACK input
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2020-12-18 11:17:27 -05:00 |
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qmcpack_quantity_analyzers.py
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fix energy density for periodic grids
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2020-07-28 10:54:14 -04:00 |
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qmcpack_result_analyzers.py
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nexus: merge from develop
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2019-11-22 08:33:20 -05:00 |
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quantum_package.py
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nexus: py3 tests pass up to qmcpack_simulation
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2019-11-21 08:53:29 -05:00 |
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quantum_package_analyzer.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
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quantum_package_input.py
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nexus: py3 tests pass up to qmcpack_analyzer
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2019-11-21 08:47:21 -05:00 |
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rmg.py
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nexus: fix rmg input path
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2021-01-21 10:53:02 -05:00 |
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rmg_analyzer.py
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nexus: better support rmg
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2021-02-12 15:20:47 -05:00 |
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rmg_input.py
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Remove newline
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2021-02-25 10:44:22 -05:00 |
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simulation.py
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fix energy density for periodic grids
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2020-07-28 10:54:14 -04:00 |
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structure.py
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nexus: better support rmg
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2021-02-12 15:20:47 -05:00 |
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superstring.py
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nexus: py3 works up to developer
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2019-11-20 11:11:45 -05:00 |
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template_simulation.py
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nexus: eliminate iteritems from lib
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2019-11-21 15:43:27 -05:00 |
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testing.py
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nexus: fix tests on summit
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2021-03-03 14:44:03 -05:00 |
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unit_converter.py
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nexus: py3 tests pass up to xmlreader
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2019-11-20 13:11:49 -05:00 |
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utilities.py
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nexus: move new functions into utilities
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2019-11-21 09:05:23 -05:00 |
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vasp.py
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nexus: add tests for vasp simulation
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2019-11-06 09:41:08 -05:00 |
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vasp_analyzer.py
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nexus: py3 tests pass up to qmcpack_analyzer
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2019-11-21 08:47:21 -05:00 |
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vasp_input.py
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nexus: eliminate xrange from lib
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2019-11-21 15:45:02 -05:00 |
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versions.py
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nexus: update version
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2021-03-03 16:21:12 -05:00 |
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xmlreader.py
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Nexus: Resolve issue due to underlying xml library
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2020-04-22 14:34:00 -04:00 |
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