Merge pull request #392 from SCM-NV/submodule

.github/workflows/pypi.yaml

@@ -20,7 +20,7 @@ env:
 
 jobs:
   build_wheels:
-    name: Build wheels cp38-${{ matrix.buildplat[1] }}
+    name: Build wheels cp39-${{ matrix.buildplat[1] }}
     runs-on: ${{ matrix.buildplat[0] }}
     strategy:
       fail-fast: false
@@ -63,7 +63,7 @@ jobs:
       - name: Build wheels
         uses: pypa/[email protected]
         env:
-          CIBW_BUILD: cp38-${{ matrix.buildplat[1] }}
+          CIBW_BUILD: cp39-${{ matrix.buildplat[1] }}
           CIBW_MANYLINUX_AARCH64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_aarch64-qmflows:${{ env.TAG }}"
           CIBW_MANYLINUX_X86_64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_x86_64-qmflows:${{ env.TAG }}"
 

.github/workflows/pythonapp.yml

@@ -135,7 +135,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        version: ["3.8", "3.9", "3.10", "3.11"]
+        version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
 
     steps:
     - uses: actions/checkout@v4
@@ -145,17 +145,23 @@ jobs:
     - name: Build wheels
       uses: pypa/[email protected]
       env:
-        CIBW_BUILD: cp38-manylinux_x86_64
+        CIBW_BUILD: cp39-manylinux_x86_64
         CIBW_MANYLINUX_X86_64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_x86_64-qmflows:${{ env.TAG }}"
 
     - name: Set up Python
       uses: actions/setup-python@v4
       with:
         python-version: ${{ matrix.version }}
 
+    # TODO: Remove the manual h5py building once h5py 3.10 has been released with cp312 wheels
     - name: Install dependencies
       run: |
         WHL_NAME=$(python scripts/get_whl_name.py wheelhouse manylinux2014_x86_64)
+        if [[ "${{ matrix.version }}" == '3.12' ]]; then
+          sudo apt-get update
+          sudo apt-get install libhdf5-dev
+          pip install git+https://github.com/h5py/h5py@89e1e2e78d7fb167d2a67c9a8354ced6491160fe
+        fi
         pip install "$WHL_NAME"[test]
 
     - name: Python info

libint/py_compute_integrals.cc

@@ -10,6 +10,7 @@
 #define PY_SSIZE_T_CLEAN
 #define Py_LIMITED_API 0x03080000
 #define NPY_NO_DEPRECATED_API NPY_1_17_API_VERSION
+#define NPY_TARGET_VERSION NPY_1_17_API_VERSION
 #include <Python.h>
 #include <numpy/arrayobject.h>
 

nanoqm/__init__.py

@@ -6,7 +6,6 @@
 from . import _monkey_patch
 
 from ._version import __version__ as __version__, __version_tuple__ as __version_tuple__
-from ._version_info import version_info as version_info
 from ._logger import logger as logger
 
 from .analysis import (
@@ -24,7 +23,7 @@
 del _monkey_patch
 
 __all__ = [
-    '__version__', '__version_tuple__', 'version_info', 'logger',
+    '__version__', '__version_tuple__', 'logger',
     'autocorrelate', 'calculate_couplings_levine', 'calculate_mos',
     'compute_overlaps_for_coupling', 'convolute', 'dephasing',
     'func_conv', 'gauss_function', 'lazy_couplings',

nanoqm/workflows/input_validation.py

@@ -241,10 +241,10 @@ def add_cell_parameters(self) -> None:
         for s in (self.general.cp2k_settings_main, self.general.cp2k_settings_guess):
             if self.general.file_cell_parameters is None:
                 s.cell_parameters = self.general.cell_parameters
-                s.cell_angles = None
+                s.cell_angles = self.general.cell_angles
             else:
                 s.cell_parameters = None
-            s.cell_angles = None
+                s.cell_angles = None
 
     def add_periodic(self) -> None:
         """Add the keyword for the periodicity of the system."""

nanoqm/workflows/schemas.py

@@ -114,7 +114,10 @@ def validate(self, data: Any, **kwargs: Any) -> Any:
     "periodic": any_lambda(("none", "x", "y", "z", "xy", "xy", "yz", "xyz")),
 
     # Specify the angles between the vectors defining the unit cell
-    Optional("cell_angles", default=None): list,
+    Optional("cell_angles", default=None): Or(
+        None,
+        lambda xs: isinstance(xs, list) and len(xs) == 3 and all(isinstance(i, Real) for i in xs),
+    ),
 
     # Path to the folder containing the basis set specifications
     Optional(

pyproject.toml

@@ -121,13 +121,13 @@ per-file-ignores = [
 
 [tool.cibuildwheel]
 build = [
-    "cp38-manylinux_x86_64",
-    "cp38-manylinux-aarch64",
-    "cp38-macosx_x86_64",
-    "cp38-macosx_arm64",
+    "cp39-manylinux_x86_64",
+    "cp39-manylinux-aarch64",
+    "cp39-macosx_x86_64",
+    "cp39-macosx_arm64",
 ]
-build-verbosity = "3"
 before-all = "cp licenses/LICENSE_LIBHDF5.txt licenses/LICENSE_LIBINT2.txt ."
+build-frontend = "build"
 
 [tool.cibuildwheel.linux]
 environment = { QMFLOWS_INCLUDEDIR="", QMFLOWS_LIBDIR="", CFLAGS="-Werror", LDFLAGS="-Wl,--strip-debug" }
@@ -147,5 +147,5 @@ repair-wheel-command = [
 ]
 
 [[tool.cibuildwheel.overrides]]
-select = "cp38-macosx_arm64"
+select = "cp39-macosx_arm64"
 environment = { QMFLOWS_INCLUDEDIR="", QMFLOWS_LIBDIR="", LDFLAGS="-Wl", MACOSX_DEPLOYMENT_TARGET="11" }

test/test_files/input_fast_test_derivative_couplings.yml

@@ -36,7 +36,7 @@ cp2k_general_settings:
   potential: "GTH-PBE"
   basis: "DZVP-MOLOPT-SR-GTH"
   cell_parameters: 10.0
-  cell_angles: [90.0, 90.0, 90.0]
+  cell_angles: null
   periodic: none
   executable: cp2k.ssmp
 

test/test_files/input_test_distribute_absorption_spectrum.yml

@@ -30,7 +30,6 @@ cp2k_general_settings:
   basis:  "DZVP-MOLOPT-SR-GTH"
   potential: "GTH-PBE"
   cell_parameters: 28.0
-  cell_angles: [90.0, 90.0, 90.0]
   periodic: xyz
   executable: cp2k.ssmp
 

test/test_version.py

@@ -16,10 +16,3 @@ def test_dev_version(is_release: bool) -> None:
         return None
     version = Version(nanoqm.__version__)
     assertion.not_(version.is_devrelease)
-
-
-@pytest.mark.parametrize("name", ["major", "minor", "micro"])
-def test_version_info(name: str) -> None:
-    attr = getattr(nanoqm.version_info, name)
-    assertion.isinstance(attr, int)
-    assertion.ge(attr, 0)