From 8f1b332279e4a6b0bacd0e42a6ca263ebe936657 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 13 Jan 2025 20:21:41 +0000
Subject: [PATCH] Update pyscf requirement from ~=2.7.0 to ~=2.8.0 in
 /scripts/nb-tester (#2562)

Updates the requirements on [pyscf](https://github.com/pyscf/pyscf) to
permit the latest version.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/pyscf/pyscf/releases">pyscf's
releases</a>.</em></p>
<blockquote>
<h2>PySCF v2.8.0 release</h2>
<ul>
<li>Added
<ul>
<li>The ccpy extension (<a
href="https://github.com/piecuch-group/ccpy">https://github.com/piecuch-group/ccpy</a>)
which enables various Coupled cluster methods</li>
<li>COSMO-RS functionality</li>
<li>DFMP2 and RPA for UHF reference</li>
<li>Add functions to read and write Cell geometry, allowing Direct or
Cartesian in VASP input</li>
<li>Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods</li>
<li>libqcschema module to load qcschema json</li>
</ul>
</li>
<li>Improved
<ul>
<li>Integral screening for Gaunt and Breit term</li>
<li>Performance and multi-threading efficiency of DFMP2 and RPA, gaining
4x - 8x speedups</li>
<li>Stability analysis for extended system, matching with molecular
version</li>
<li>Update to Libxc 7.0</li>
<li>Adjust TDDFT amplitudes to follow the CIS convention</li>
<li>Accelerate DFT density and XC potential, especially for MGGA.</li>
<li>Automatically apply SCF initial guess from existing
wavefunction.</li>
<li>Improve the first order derivatives of density fitting J/K matrices
for non-hermitian density matrices.</li>
<li>Improve TDDFT diagonalization numerical stability.</li>
<li>Remove redundant integral computation for SR-only (such as HSE) and
LR-only (such as wb97) RSH functionals</li>
</ul>
</li>
<li>Fixes
<ul>
<li>ASE interfaces regarding to the API changes in ASE v3.11.0</li>
<li>Missing conj() for t2 amps in GCCSD and UCCSD routines</li>
<li>UCCSD damping</li>
<li>Fix biased implementation for the becke radi method.</li>
<li>Fix DFT define_xc_ interface and examples.</li>
<li>Fix SR-ERI integral screening estimator.</li>
<li>Fix CCSD two-particle density matrix for complex orbitals.</li>
<li>Take cell.rcut into account when generating becke grids for
low-dimensional systems.</li>
</ul>
</li>
</ul>
</blockquote>
</details>
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a
href="https://github.com/pyscf/pyscf/blob/master/CHANGELOG">pyscf's
changelog</a>.</em></p>
<blockquote>
<h2>PySCF 2.8.0 (2025-01-14)</h2>
<ul>
<li>Added
<ul>
<li>The ccpy extension (<a
href="https://github.com/piecuch-group/ccpy">https://github.com/piecuch-group/ccpy</a>)
which enables various Coupled cluster methods</li>
<li>COSMO-RS functionality</li>
<li>DFMP2 and RPA for UHF reference</li>
<li>Add functions to read and write Cell geometry, allowing Direct or
Cartesian in VASP input</li>
<li>Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods</li>
<li>libqcschema module to load qcschema json</li>
</ul>
</li>
<li>Improved
<ul>
<li>Integral screening for Gaunt and Breit term</li>
<li>Performance and multi-threading efficiency of DFMP2 and RPA, gaining
4x - 8x speedups</li>
<li>Stability analysis for extended system, matching with molecular
version</li>
<li>Update to Libxc 7.0</li>
<li>Adjust TDDFT amplitudes to follow the CIS convention</li>
<li>Accelerate DFT density and XC potential, especially for MGGA.</li>
<li>Automatically apply SCF initial guess from existing
wavefunction.</li>
<li>Improve the first order derivatives of density fitting J/K matrices
for non-hermitian density matrices.</li>
<li>Improve TDDFT diagonalization numerical stability.</li>
<li>Remove redundant integral computation for SR-only (such as HSE) and
LR-only (such as wb97) RSH functionals</li>
</ul>
</li>
<li>Fixes
<ul>
<li>ASE interfaces regarding to the API changes in ASE v3.11.0</li>
<li>Missing conj() for t2 amps in GCCSD and UCCSD routines</li>
<li>UCCSD damping</li>
<li>Fix biased implementation for the becke radi method.</li>
<li>Fix DFT define_xc_ interface and examples.</li>
<li>Fix SR-ERI integral screening estimator.</li>
<li>Fix CCSD two-particle density matrix for complex orbitals.</li>
<li>Take cell.rcut into account when generating becke grids for
low-dimensional systems.</li>
</ul>
</li>
</ul>
<h2>PySCF 2.7.0 (2024-09-23)</h2>
<ul>
<li>Added
<ul>
<li>Superposition of Atomic Potentials (SAP) initial guess for SCF
methods.</li>
<li>Supports pickle serialization for all methods.</li>
<li>ADC 1-particle density matrix and dipole moment.</li>
<li>Spin-separated 3-RDMs.</li>
<li>Traceless quadrupole moment for SCF methods.</li>
<li>Supports for fractional coordinates in Cell.</li>
<li>Population analysis for KSCF.</li>
<li>A, B matrices for k-point TDRKS.</li>
<li>AutoAux scheme for generating auxiliary basis sets.</li>
</ul>
</li>
<li>Improved
<ul>
<li>Automatic cleanup for HDF5 temporary files.</li>
<li>Saves CI coefficients for SA-CASSCF to chkfile.</li>
<li>UHF/UKS initial guess with better spin-symmetry breaking code.</li>
<li>New attribute .cycles in SCF methods and CC methods to save
iteration counts.</li>
<li>FFT performance.</li>
<li>CPHF convergence in nuclear hessian.</li>
</ul>
</li>
</ul>
<!-- raw HTML omitted -->
</blockquote>
<p>... (truncated)</p>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/pyscf/pyscf/commit/acfb757507f6697074cba1999da5376965d3f2d2"><code>acfb757</code></a>
Release 2.8</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/bf4795c72e157a6aefcf88c33ca20ec95bc4168d"><code>bf4795c</code></a>
Improve the RSH treatment in DFT (<a
href="https://redirect.github.com/pyscf/pyscf/issues/2525">#2525</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/9a0bb6ddded7049bdacdaf4cfe422f7ce826c2c7"><code>9a0bb6d</code></a>
Update the mo_coeff argument treatments in CASCI and CASSCF scanner (<a
href="https://redirect.github.com/pyscf/pyscf/issues/2581">#2581</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/a0665c4a7bf54e33f01295b3eea390be7a17d76d"><code>a0665c4</code></a>
take cell.rcut into account when generating becke grids (<a
href="https://redirect.github.com/pyscf/pyscf/issues/2460">#2460</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/066a2593e1d1f2ca1364177ebd877ad86507feb3"><code>066a259</code></a>
Remove the misleading SCS-MP2 output message (fix <a
href="https://redirect.github.com/pyscf/pyscf/issues/2537">#2537</a>)
(<a
href="https://redirect.github.com/pyscf/pyscf/issues/2578">#2578</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/0f17748077eb042b4e3f7d6be2572d0c755f66e4"><code>0f17748</code></a>
Fix TypeError when cc.frozen is nonzero numpy.integer (<a
href="https://redirect.github.com/pyscf/pyscf/issues/2576">#2576</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/745a9ffc7963b67688506b0b51e465ad0adc768c"><code>745a9ff</code></a>
Fix CCSD two-particle density matrix for complex orbitals (<a
href="https://redirect.github.com/pyscf/pyscf/issues/2531">#2531</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/39f72a83d1c19f30f3023657408a939fa291eab2"><code>39f72a8</code></a>
Fix GTH-PP integrals (fix <a
href="https://redirect.github.com/pyscf/pyscf/issues/2575">#2575</a>)
(<a
href="https://redirect.github.com/pyscf/pyscf/issues/2577">#2577</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/14c3c54246412792ea65dbc968da6e487fb5b044"><code>14c3c54</code></a>
A few more small API updates and function improvments (<a
href="https://redirect.github.com/pyscf/pyscf/issues/2573">#2573</a>)</li>
<li><a
href="https://github.com/pyscf/pyscf/commit/6878b69129e33432bca2249fdfebfd0075f329f2"><code>6878b69</code></a>
Fix SR-ERI integral screening estimator (<a
href="https://redirect.github.com/pyscf/pyscf/issues/2450">#2450</a>)</li>
<li>Additional commits viewable in <a
href="https://github.com/pyscf/pyscf/compare/v2.7.0...v2.8.0">compare
view</a></li>
</ul>
</details>
<br />


Dependabot will resolve any conflicts with this PR as long as you don't
alter it yourself. You can also trigger a rebase manually by commenting
`@dependabot rebase`.

[//]: # (dependabot-automerge-start)
[//]: # (dependabot-automerge-end)

---

<details>
<summary>Dependabot commands and options</summary>
<br />

You can trigger Dependabot actions by commenting on this PR:
- `@dependabot rebase` will rebase this PR
- `@dependabot recreate` will recreate this PR, overwriting any edits
that have been made to it
- `@dependabot merge` will merge this PR after your CI passes on it
- `@dependabot squash and merge` will squash and merge this PR after
your CI passes on it
- `@dependabot cancel merge` will cancel a previously requested merge
and block automerging
- `@dependabot reopen` will reopen this PR if it is closed
- `@dependabot close` will close this PR and stop Dependabot recreating
it. You can achieve the same result by closing it manually
- `@dependabot show <dependency name> ignore conditions` will show all
of the ignore conditions of the specified dependency
- `@dependabot ignore this major version` will close this PR and stop
Dependabot creating any more for this major version (unless you reopen
the PR or upgrade to it yourself)
- `@dependabot ignore this minor version` will close this PR and stop
Dependabot creating any more for this minor version (unless you reopen
the PR or upgrade to it yourself)
- `@dependabot ignore this dependency` will close this PR and stop
Dependabot creating any more for this dependency (unless you reopen the
PR or upgrade to it yourself)


</details>

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
---
 scripts/nb-tester/requirements.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/scripts/nb-tester/requirements.txt b/scripts/nb-tester/requirements.txt
index b30fb99d847..7b8761425f9 100644
--- a/scripts/nb-tester/requirements.txt
+++ b/scripts/nb-tester/requirements.txt
@@ -12,4 +12,4 @@ qiskit-addon-mpf~=0.2.0
 qiskit-addon-aqc-tensor~=0.1.2
 qiskit-addon-obp~=0.1.0
 scipy~=1.15.0
-pyscf~=2.7.0
+pyscf~=2.8.0