Tags give the ability to mark specific points in history as being important
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v0.13.0
protectedRelease: Release v0.13.0e6f8138f · ·Version 0.13.0: fix bugs, refactor some code, and improve code lint
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v0.12.1
protectedRelease: Release v0.12.17c8aa058 · ·Version 0.12.1: introduce MultiDeterminants to improve density matrix calculation, introduce (de)serialisation for PyMultiDeterminants
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v0.12.0
protectedRelease: Release v0.12.080b2fe94 · ·Version 0.12.0: introduce symmetry projection, improve internal NOCI solver, add Python type stub and documentation, and fix bugs
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v0.11.0
protectedRelease: Release v0.11.06d889601 · ·Version 0.11.0: introduce symmetry NOCI backend and improve MultiDeterminant driver & Python bindings
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v0.10.1
protectedRelease: Release v0.10.19e943846 · ·Version 0.10.1: fix broken assert_close_l2 macro from ndarray-linalg in Rust 1.87.0.
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v0.10.0
protectedRelease: Release v0.10.0670e8bcf · ·Version 0.10.0: implement j-adapted basis transformation, fix bugs to ensure time-reversed actions conform to corepresentation theory.
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v0.9.2
protectedRelease: Release v0.9.29c7e7c14 · ·Version 0.9.2: introduce a Python-exposed class storing Slater determinant representation analysis results, implement a Python-exposed method to extract BAO information from Q-Chem HDF5 archive files
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v0.9.1
protectedRelease: Release v0.9.1c867fa88 · ·Version 0.9.1: fix a bug in the Python binding function for the symmetry analysis of multi-determinantal wavefunctions specified via eager bases
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v0.9.0
protectedRelease: Release v0.9.0ec234d69 · ·Version 0.9.0: introduce multi-determinantal wavefunction and real-space-function symmetry analysis, introduce representation projection decomposition
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v0.8.0
protectedRelease: Release v0.8.0aa61cbe7 · ·Version 0.8.0: improve handling of antiunitary symmery operations
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v0.7.1
protectedRelease: Release v0.7.1f64b5990 · ·Version 0.7.1: enhance user documentation for qsym2.dev, implement four-centre overlap integral calculation for Q-Chem HDF5, fix several bugs
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v0.7.0
protectedRelease: Release v0.7.08b87fddf · ·Version 0.7.0: introduce density symmetry analysis driver, revamp molecule symmetrisation driver to use a bootstrapping algorithm, introduce user documentation for qsym2.dev
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v0.7.0-rc
protectedRelease: Release v0.7.0-rcc33c859f · ·Version 0.7.0-rc: introduce mirror parities, define python feature, introduce localised MO symmetry analysis and vibrational symmetry analysis for Q-Chem HDF5, add licensing information
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v0.7.0-beta
protectedRelease: Release v0.7.0-beta4fd5753b · ·Version 0.7.0-beta: allow Python threads in driver runs in Python-exposed functions to avoid deadlocks, introduce axial vectors and add rotation function symmetries
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v0.7.0-alpha
protectedRelease: Release v0.7.0-alpha721f4a81 · ·Version 0.7.0-alpha: introduce driver and Python binding for vibrational coordinate representation analysis, add print-outs of borderline orbit eigenvalues, add two modes of eigenvalue comparison
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v0.6.2
protectedRelease: Release v0.6.2c533aff8 · ·Version 0.6.2: bug fixes for symmetry detection of planar systems in magnetic fields and handling of electric fields in Python interface
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v0.6.1
protectedRelease: Release v0.6.12febc5d3 · ·Version 0.6.1: hotfix for zero density symmetry analysis
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v0.6.0
protectedRelease: Release v0.6.016d545b5 · ·Version 0.6.0: implement generic integrals and density symmetry analysis
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v0.5.1
protectedRelease: Release v0.5.17592760f · ·Version 0.5.1: remove a long test from tarpaulin
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v0.5.0
protectedRelease: Release v0.5.05940d4ef · ·Version 0.5.0: no OpenSSL dependency, rename aux module to auxiliary module