change mo_occ dimension detection (#130)

* change mo_occ dimension detection * Changed type to numbers.Number, rather than np.float64 * remove unrestricted tapering block * add QMMM functionality * Update nbed/ham_builder.py Co-authored-by: Michael Williams de la Bastida <[email protected]> * remove old code * revert qmmm changes * Pull in changes from main and bump version yet again. (#136) * BUGFIX: in unrestricted calculations the incorrect hcore was being taken for the beta integrals (#131) * Update from qmmm (#133) * add qmmm to driver * update symmer=>0.0.6, qiskit=>1.2.4 * black and isort * correct typing and replace assert in get_cc_op * black and isort * flake8 * correct version number in pyproject * eplace black config in pyproject * change black version to >22 * update changelog * remove coupled cluster operator form hbuild * added hambuilder changes to log * black * remove build(n_qubits) arg from embed.py calls * change qiskit PauliOP in converter tests * comment out builder tests after refactor * remove builder test for unrestricted taper error * remove unused optional in loc.base * remove unused types in loc.spade * remvoe unused optional type in loc.pyscf * remove unused imports driver * remove unused imports converter * use imports for scf.init all * remove unused imports test_builder * remove unused imports test_embed * remove unused imports test_driver * remove unused imports test_localizers * remove unused imports embed * remove unused imports builder * remove whitespace before colon in builder * bump version to 0.0.5 * bump version to 0.0.5 (#134) * unfix symmer dependence * bump patch version number * poetry update * resolve merge conflicts * remove emrge conflict tags from changlelog * remove emrge conflict tags from pyproject * bump symmer to 0.0.7 * update black version * bump version to 0.0.7 --------- Co-authored-by: TimWeaving <[email protected]> --------- Co-authored-by: TimWeaving <[email protected]> Co-authored-by: Michael Williams de la Bastida <[email protected]> Co-authored-by: TimWeaving <[email protected]> Co-authored-by: MIWdlB <[email protected]>
UCL-CCS · Dec 10, 2024 · 0e37e91 · 0e37e91
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -7,6 +7,12 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+## [0.0.7]
+### Changed
+- `HamiltonianBuilder` now checks type of indices of mo_occ to determine resteriction.
+- Black version `^24.0.0`
+- Summer version now `symmer=~0.0.7`.
+
 ## [0.0.6]
 ### Changed
 - `symmer dependence was pinned to 0.0.6, now ^0.0.6

diff --git a/CITATION.cff b/CITATION.cff
@@ -8,6 +8,6 @@ authors:
     given-names: Alexis
     orcid: https://orcid.org/0000-0001-8953-1235
 title: "Nbed"
-version: 0.0.6
+version: 0.0.7
 date-released: 2022-03-07
 doi: 10.5281/zenodo.6323338
diff --git a/docs/source/conf.py b/docs/source/conf.py
@@ -28,7 +28,7 @@
 author = "Michael Williams de la Bastida, Alexis Ralli"
 
 # The full version, including alpha/beta/rc tags
-release = "0.0.6"
+release = "0.0.7"
 
 
 # -- General configuration ---------------------------------------------------

diff --git a/poetry.lock b/poetry.lock
diff --git a/pyproject.toml b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "nbed"
-version = "0.0.6"
+version = "0.0.7"
 description = ""
 authors = [
     "Michael Williams de la Bastida <[email protected]>", 
@@ -22,12 +22,12 @@ cached-property = "^1.5.2"
 py3Dmol = "^1.7.0"
 jupyter = "^1.0.0"
 h5py = "^3.7"
-symmer = "^0.0.6"
+symmer = "~0.0.7"
 pyscf = "^2.3.0"
 grpcio = "^1.59.0"
 
 [tool.poetry.group.dev.dependencies]
-black = ">22.0.0"
+black = "^24.0.0"
 flake8 = ">=4.0.0, <5"
 pydocstyle = "^6.1.1"
 pytest = "^7.2.2"