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basisset.py
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Add read of numhf
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2021-04-13 21:21:49 -04:00 |
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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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nexus: orb img
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2024-12-19 07:53:34 -05:00 |
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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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refactor guard
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2021-09-08 15:10:35 -04:00 |
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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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Tweak pickle5 install message
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2023-01-07 12:53:43 -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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Portable Dataset and Group identification
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2021-08-18 12:07:28 -04:00 |
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machines.py
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Merge branch 'develop' into feature/machine_frontier
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2025-05-20 19:02:49 -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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Merge branch 'develop' into nexus-hubbard
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2024-06-12 13:40:44 -04:00 |
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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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Fallback
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2023-07-12 15:05:41 -04:00 |
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observables.py
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documentation and fix typo
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2023-03-01 17:12:28 -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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better handling tiling matrix
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2025-02-26 17:26:41 -05:00 |
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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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nexus: extend angular channels up to 21
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2022-08-03 14:28:29 -04:00 |
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pwscf.py
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qe hdf5 results support
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2025-04-07 18:11:11 -04:00 |
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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 |
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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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add+use function
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2024-11-25 14:27:08 -05:00 |
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pwscf_postprocessors.py
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Merge branch 'QMCPACK:develop' into nexus-hubbard
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2023-10-13 17:00:21 -04:00 |
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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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add+use function
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2024-11-25 14:27:08 -05:00 |
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pyscf_sim.py
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nexus: small fix
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2024-07-12 12:34:19 -04:00 |
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qmcpack.py
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check uu
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2024-10-15 06:55:33 -07:00 |
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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: enable analysis of batched driver output
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2021-03-24 10:24:42 -04:00 |
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qmcpack_converters.py
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nexus: twist averaged pyscf-qmcpack workflows
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2024-07-02 14:11:24 -04:00 |
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qmcpack_input.py
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Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into nx_orbimg
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2025-04-17 15:34:17 -04:00 |
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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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add+use function
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2024-11-25 14:27:08 -05:00 |
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simulation.py
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cache Pw2qmcpackAnalyzer
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2021-05-05 10:43:38 -05:00 |
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structure.py
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fix spglib compatibility
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2025-04-08 12:21:35 -04:00 |
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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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add+use function
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2024-11-25 14:27:08 -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: small vasp fix
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2022-07-13 16:50:44 -04:00 |
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versions.py
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Nexus: Typo fixes
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2025-03-07 10:28:50 -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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