.. |
basisset.py
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Add read of numhf
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2021-04-13 21:21:49 -04:00 |
bundle.py
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nexus: finish bundle tests
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2019-10-30 08:42:32 -04:00 |
debug.py
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nexus: add tests for developer module
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2019-09-16 15:50:21 -04:00 |
developer.py
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nexus: move new functions into utilities
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2019-11-21 09:05:23 -05:00 |
execute.py
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nexus: move new functions into utilities
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2019-11-21 09:05:23 -05:00 |
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 |
gamess.py
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nexus: merge with mainline
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2019-12-20 09:27:31 -05:00 |
gamess_analyzer.py
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refactor guard
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2021-09-08 15:10:35 -04:00 |
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 |
gaussian_process.py
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nexus: eliminate xrange from lib
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2019-11-21 15:45:02 -05:00 |
generic.py
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nexus: finish rmg_transform, add tests
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2020-11-06 14:41:49 -05:00 |
grid_functions.py
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nexus: additional grid function methods
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2020-09-17 13:05:36 -04:00 |
hdfreader.py
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Portable Dataset and Group identification
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2021-08-18 12:07:28 -04:00 |
machines.py
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nexus: remove duplicate class
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2021-04-05 16:33:19 -04:00 |
memory.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
nexus.py
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nexus: add rmg simulation class
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2021-01-12 14:20:15 -05:00 |
nexus_base.py
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nexus: update default results dir
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2020-02-03 09:49:33 -05:00 |
numerics.py
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nexus: add layer and symmetry functions
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2020-01-31 15:22:36 -05:00 |
observables.py
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Nearly final
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2021-11-03 16:51:25 -04:00 |
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 |
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 |
plotting.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
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 |
pseudopotential.py
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Nexus: Small fix to add_L2 function in pseudopotential.py
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2021-08-25 09:42:24 -04:00 |
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 |
pwscf_analyzer.py
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Add small fix for custom band plotting
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2021-10-28 10:43:32 -04:00 |
pwscf_data_reader.py
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nexus: fix integer division
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2019-11-21 16:24:24 -05:00 |
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 |
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 |
pyscf_analyzer.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
pyscf_input.py
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Fix typo. Add unit test.
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2021-10-22 10:59:11 -04:00 |
pyscf_sim.py
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nexus: afqmc molecular workflows operable
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2019-10-08 15:13:46 -04:00 |
qmcpack.py
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Small fix to excitation checks
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2022-01-03 14:01:49 -05:00 |
qmcpack_analyzer.py
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nexus: fix integer division
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2019-11-21 16:24:24 -05:00 |
qmcpack_analyzer_base.py
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nexus: enable analysis of batched driver output
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2021-03-24 10:24:42 -04:00 |
qmcpack_converters.py
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nexus: fix convert4qmc usage
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2021-09-30 07:48:53 -04:00 |
qmcpack_input.py
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Additional review items
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2021-12-02 17:41:13 -05:00 |
qmcpack_method_analyzers.py
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nexus: fix keys usage
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2019-11-21 16:00:44 -05:00 |
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 |
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 |
qmcpack_result_analyzers.py
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nexus: merge from develop
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2019-11-22 08:33:20 -05:00 |
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 |
quantum_package_analyzer.py
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nexus: rename directories
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2018-12-11 08:17:08 -05:00 |
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 |
rmg.py
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nexus: fix rmg input path
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2021-01-21 10:53:02 -05:00 |
rmg_analyzer.py
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nexus: better support rmg
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2021-02-12 15:20:47 -05:00 |
rmg_input.py
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Remove newline
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2021-02-25 10:44:22 -05:00 |
simulation.py
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cache Pw2qmcpackAnalyzer
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2021-05-05 10:43:38 -05:00 |
structure.py
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nexus: protect equality checks
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2021-09-30 15:08:18 -04:00 |
superstring.py
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nexus: py3 works up to developer
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2019-11-20 11:11:45 -05:00 |
template_simulation.py
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nexus: eliminate iteritems from lib
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2019-11-21 15:43:27 -05:00 |
testing.py
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nexus: make qdens test more informative
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2021-11-05 13:59:11 -04:00 |
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 |
utilities.py
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nexus: move new functions into utilities
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2019-11-21 09:05:23 -05:00 |
vasp.py
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nexus: add tests for vasp simulation
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2019-11-06 09:41:08 -05:00 |
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 |
vasp_input.py
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nexus: eliminate xrange from lib
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2019-11-21 15:45:02 -05:00 |
versions.py
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copy/paste error
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2021-10-05 15:02:00 -04:00 |
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 |