Merge branch 'main' into dev_tutorial

.github/workflows/deploy.yml

@@ -12,8 +12,8 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest, macos-latest]
-        python-version: [3.9]
-    uses: qiboteam/workflows/.github/workflows/deploy-pip-poetry.yml@main
+        python-version: [3.9, "3.10", "3.11", "3.12"]
+    uses: qiboteam/workflows/.github/workflows/deploy-pip-poetry.yml@v1
     with:
       os: ${{ matrix.os }}
       python-version: ${{ matrix.python-version }}

.github/workflows/publish.yml

@@ -27,11 +27,11 @@ jobs:
           fi
   deploy-docs:
     needs: [evaluate-label]
-    uses: qiboteam/workflows/.github/workflows/deploy-ghpages-latest-stable.yml@main
+    uses: qiboteam/workflows/.github/workflows/deploy-ghpages-latest-stable.yml@v1
     with:
-      python-version: 3.9
+      python-version: "3.10"
       package-manager: "poetry"
       dependency-path: "**/poetry.lock"
       trigger-label: "${{needs.evaluate-label.outputs.label}}"
       project: qibochem
-      poetry-extras: --with docs
+      poetry-extras: --with docs

.github/workflows/tests.yml

@@ -9,8 +9,8 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest, macos-latest]
-        python-version: [3.9]
-    uses: qiboteam/workflows/.github/workflows/rules-poetry.yml@main
+        python-version: [3.9, "3.10", "3.11", "3.12"]
+    uses: qiboteam/workflows/.github/workflows/rules-poetry.yml@v1
     with:
       os: ${{ matrix.os }}
       python-version: ${{ matrix.python-version }}

.pre-commit-config.yaml

@@ -2,14 +2,14 @@ ci:
   autofix_prs: true
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v5.0.0
     hooks:
       - id: trailing-whitespace
       - id: end-of-file-fixer
       - id: check-yaml
       - id: debug-statements
   - repo: https://github.com/psf/black
-    rev: 24.4.2
+    rev: 24.10.0
     hooks:
       - id: black
         args:
@@ -20,6 +20,6 @@ repos:
       - id: isort
         args: ["--profile", "black"]
   - repo: https://github.com/asottile/pyupgrade
-    rev: v3.15.2
+    rev: v3.19.0
     hooks:
       - id: pyupgrade

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "qibochem"
-version = "0.0.3"
+version = "0.0.4"
 description = "Quantum chemistry module for quantum computing with Qibo"
 authors = ["The Qibo team"]
 license = "Apache License 2.0"
@@ -16,10 +16,10 @@ packages = [{ include = "qibochem", from = "src" }]
 
 [tool.poetry.dependencies]
 python = ">=3.9,<3.12"
-qibo = ">=0.2.0"
-openfermion = "^1.5"
-pyscf = "^2.4.0"
-scipy = "^1.10.1"
+qibo = ">=0.2.8"
+openfermion = "^1.6"
+pyscf = "^2.5.0"
+scipy = "^1.13"
 
 [build-system]
 requires = ["poetry-core"]

src/qibochem/ansatz/hf_reference.py

@@ -68,6 +68,7 @@ def hf_circuit(n_qubits, n_electrons, ferm_qubit_map=None):
         raise KeyError("Fermon-to-qubit mapping must be either 'jw' or 'bk'")
 
     # Occupation number of SOs
+    mapped_occ_n = None
     occ_n = np.concatenate((np.ones(n_electrons), np.zeros(n_qubits - n_electrons)))
     if ferm_qubit_map == "jw":
         mapped_occ_n = occ_n