Pyscfad

Latest version: v0.1.8

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0.1.8

* Changes
* Add support to Python 3.13.
* Add `scipy.logm` ensuring real results when possible.

* Bug fixes
* Fix `logger.flush` not catching certain formats.

0.1.7

* Changes
* Drop support to Python 3.8.
* Add `pytree.PytreeNode`.
* Adapt class definition using `PytreeNode`.
* Add `util.to_pyscf`.
* Update `gto.mole._moleintor_jvp` for shell slicing.
* Add `scipy.linalg.eigh` JAX primitive for CPU.
* Improve `lo.orth.lowdin` gradient stability.

* Bug fixes
* Fix example `dft/01-DFT+U.py`.
* Fix `scf.addons.canonical_orth_`.
* Fix GMRES solver for scipy versions before 1.12.

0.1.6

* Changes
* Update GMRES solver according to scipy updates.

* Bug fixes
* Fix minor import error in `lo.pipek`.
* Fix PBC lattice response.
* Fix pyscfadlib runtime link issue.

0.1.5

* Changes
* pyscfad is now compatable with pyscf 2.6.
* Add `backend` module (experimental).
* Add GCCSD(T).
* Add interface to Jabobi sweep for Pipek-Mezey localization.

* Bug fixes
* Fix LRC hybrid density functionals.

0.1.4

* Changes
* pyscfad is now compatable with pyscf 2.3.
* Drop support for python 3.7.
* Drop dependence on jaxopt.
* Update JAX custom pytree node auxiliary data for safe comparison.
* Add `pyscfadlib`, fast C codes for custom VJPs.
* Add dynamic configuration.
* Allow `implicit_diff` to use preconditioners.
* Improve `scipy.linalg.eigh`.
* Add `scipy.linalg.svd`.
* Improve `lib.unpack_tril`, `lib.pack_tril`.
* Refactor `gto.moleintor`.
* Add fast VJP for molecular integrals.
* Improve `gto.eval_gto` performance.
* Add `gto.eval_gto` gradient w.r.t. `Mole.ctr_coeff` and `Mole.exp`.
* Avoid `df.DF` to create temperary files.
* Optimize `df.df_jk`.
* Add `scf.cphf`.
* Add `ao2mo._ao2mo`.
* Add `lo.iao`, `lo.boys`, `lo.pipek`, `lo.orth`.
* Add `geomopt`.
* Add `mp.dfmp2`, MP2 one-RDM.
* Consider permutation symmetry for CCSD.
* Disable `jit` for CCSD which causes memory leak.
* Simplify implementation of `cc.ccsd_t_slow`.
* Add optimized `cc.ccsd_t`.
* Add iterative CCSD(T) solver.
* Add `cc.dfccsd`, `cc.dcsd`.
* Add `tools.timer`.

* Bug fixes
* Fix integral derivatives w.r.t. `Mole.ctr_coeff` and `Mole.exp`.

0.1.3

* Bug fixes
* Fix installation issues.

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