Release v0.1.8

.github/workflows/publish_pyscfadlib.yml

@@ -7,7 +7,7 @@ on:
   workflow_dispatch:
 
 jobs:
-  publish_pypi_linux_x86:
+  publish_pypi_linux_x86_aarch64:
     name: publish linux_x86 wheels to pypi
     runs-on: ubuntu-latest
 
@@ -26,7 +26,51 @@ jobs:
       - name: Build wheels
         uses: pypa/[email protected]
         env:
-          CIBW_ARCHS_LINUX: aarch64
+          CIBW_ARCHS_LINUX: x86_64 aarch64
+        with:
+          package-dir: pyscfadlib
+          output-dir: pyscfadlib/wheelhouse
+          config-file: "{package}/pyproject.toml"
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: pyscfadlib/wheelhouse
+
+  build_wheel_macos_x86:
+    name: Build macos_x86 wheels
+    runs-on: macos-13
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        env:
+          MACOSX_DEPLOYMENT_TARGET: "10.14"
+        with:
+          package-dir: pyscfadlib
+          output-dir: pyscfadlib/wheelhouse
+          config-file: "{package}/pyproject.toml"
+
+      - name: Upload wheels
+        uses: actions/upload-artifact@v4
+        with:
+          name: cibw_wheels_macos_x86
+          path: pyscfadlib/wheelhouse/*.whl
+          overwrite: true
+
+  build_wheel_macos_arm64:
+    name: Build macos_arm64 wheels
+    runs-on: macos-14
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        env:
+          CMAKE_OSX_ARCHITECTURES: arm64;x86_64
         with:
           package-dir: pyscfadlib
           output-dir: pyscfadlib/wheelhouse
@@ -35,100 +79,49 @@ jobs:
       - name: Upload wheels
         uses: actions/upload-artifact@v4
         with:
-          name: cibw_wheels_linux
+          name: cibw_wheels_macos_arm64
           path: pyscfadlib/wheelhouse/*.whl
           overwrite: true
 
-#      - name: Publish to PyPI
-#        uses: pypa/gh-action-pypi-publish@release/v1
-#        with:
-#          packages-dir: pyscfadlib/wheelhouse
-
-#  build_wheel_macos_x86:
-#    name: Build macos_x86 wheels
-#    runs-on: macos-13
-#
-#    steps:
-#      - uses: actions/checkout@v4
-#
-#      - name: Build wheels
-#        uses: pypa/[email protected]
-#        env:
-#          MACOSX_DEPLOYMENT_TARGET: "10.14"
-#        with:
-#          package-dir: pyscfadlib
-#          output-dir: pyscfadlib/wheelhouse
-#          config-file: "{package}/pyproject.toml"
-#
-#      - name: Upload wheels
-#        uses: actions/upload-artifact@v4
-#        with:
-#          name: cibw_wheels_macos_x86
-#          path: pyscfadlib/wheelhouse/*.whl
-#          overwrite: true
-#
-#  build_wheel_macos_arm64:
-#    name: Build macos_arm64 wheels
-#    runs-on: macos-14
-#
-#    steps:
-#      - uses: actions/checkout@v4
-#
-#      - name: Build wheels
-#        uses: pypa/[email protected]
-#        env:
-#          CMAKE_OSX_ARCHITECTURES: arm64;x86_64
-#        with:
-#          package-dir: pyscfadlib
-#          output-dir: pyscfadlib/wheelhouse
-#          config-file: "{package}/pyproject.toml"
-#
-#      - name: Upload wheels
-#        uses: actions/upload-artifact@v4
-#        with:
-#          name: cibw_wheels_macos_arm64
-#          path: pyscfadlib/wheelhouse/*.whl
-#          overwrite: true
-
-#  publish_pypi_macos_x86:
-#    name: publish macos_x86 wheels to pypi
-#    needs: build_wheel_macos_x86
-#    runs-on: ubuntu-latest
-#
-#    environment: release
-#    permissions:
-#      id-token: write
-#
-#    steps:
-#      - name: Download wheels
-#        uses: actions/download-artifact@v4
-#        with:
-#          name: cibw_wheels_macos_x86
-#          path: dist
-#
-#      - run: ls -R dist
-#
-#      - name: Publish to PyPI
-#        uses: pypa/gh-action-pypi-publish@release/v1
-#
-#  publish_pypi_macos_arm64:
-#    name: publish macos_arm64 wheels to pypi
-#    needs: build_wheel_macos_arm64
-#    runs-on: ubuntu-latest
-#
-#    environment: release
-#    permissions:
-#      id-token: write
-#
-#    steps:
-#      - name: Download wheels
-#        uses: actions/download-artifact@v4
-#        with:
-#          name: cibw_wheels_macos_arm64
-#          path: dist
-#
-#      - run: ls -R dist
-#
-#      - name: Publish to PyPI
-#        uses: pypa/gh-action-pypi-publish@release/v1
-#
+  publish_pypi_macos_x86:
+    name: publish macos_x86 wheels to pypi
+    needs: build_wheel_macos_x86
+    runs-on: ubuntu-latest
+
+    environment: release
+    permissions:
+      id-token: write
+
+    steps:
+      - name: Download wheels
+        uses: actions/download-artifact@v4
+        with:
+          name: cibw_wheels_macos_x86
+          path: dist
+
+      - run: ls -R dist
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+
+  publish_pypi_macos_arm64:
+    name: publish macos_arm64 wheels to pypi
+    needs: build_wheel_macos_arm64
+    runs-on: ubuntu-latest
+
+    environment: release
+    permissions:
+      id-token: write
+
+    steps:
+      - name: Download wheels
+        uses: actions/download-artifact@v4
+        with:
+          name: cibw_wheels_macos_arm64
+          path: dist
+
+      - run: ls -R dist
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+

CHANGELOG.md

@@ -1,5 +1,14 @@
 # Change log
 
+## pyscfad 0.1.8 (October 30, 2024)
+
+* Changes
+  * Add support to Python 3.13.
+  * Add `scipy.logm` ensuring real results when possible.
+
+* Bug fixes
+  * Fix `logger.flush` not catching certain formats.
+
 ## pyscfad 0.1.7 (July 26, 2024)
 
 * Changes

doc/source/getting_started/install.rst

@@ -8,7 +8,7 @@ Installation
 Python version support
 ----------------------
 
-Officially Python 3.9, 3.10, 3.11 and 3.12.
+Officially Python 3.9, 3.10, 3.11, 3.12, and 3.13.
 
 Installing from PyPI
 --------------------

pyscfad/dft/test/test_rks_hess.py

@@ -1,6 +1,7 @@
 import pytest
 import jax
-from pyscf.lib import fp
+#from pyscf.lib import fp
+from pyscf.dft import rks as pyscf_rks
 from pyscfad import gto, dft
 
 @pytest.fixture
@@ -20,14 +21,20 @@ def energy(mol, xc):
 def test_rks_nuc_hess_lda(get_mol):
     mol = get_mol
     hess = jax.hessian(energy)(mol, 'lda,vwn').coords.coords
-    assert abs(fp(hess) - -0.5301815984221748) < 1e-6
+    #assert abs(fp(hess) - -0.5301815984221748) < 1e-6
+    hess0 = pyscf_rks.RKS(mol, xc='lda,vwn').run().Hessian().kernel()
+    assert abs(hess.transpose(0,2,1,3) - hess0).max() < 1e-6
 
 def test_rks_nuc_hess_gga(get_mol):
     mol = get_mol
     hess = jax.hessian(energy)(mol, 'pbe, pbe').coords.coords
-    assert abs(fp(hess) - -0.5146764054396936) < 1e-6
+    #assert abs(fp(hess) - -0.5146764054396936) < 1e-6
+    hess0 = pyscf_rks.RKS(mol, xc='pbe, pbe').run().Hessian().kernel()
+    assert abs(hess.transpose(0,2,1,3) - hess0).max() < 1e-6
 
 def test_rks_nuc_hess_gga_hybrid(get_mol):
     mol = get_mol
     hess = jax.hessian(energy)(mol, 'b3lyp5').coords.coords
-    assert abs(fp(hess) - -0.5114248632559669) < 1e-6
+    #assert abs(fp(hess) - -0.5114248632559669) < 1e-6
+    hess0 = pyscf_rks.RKS(mol, xc='b3lyp5').run().Hessian().kernel()
+    assert abs(hess.transpose(0,2,1,3) - hess0).max() < 1e-6

pyscfad/version.py

@@ -1 +1 @@
-__version__ = "0.1.7"
+__version__ = "0.1.8"

pyscfadlib/pyproject.toml

@@ -20,6 +20,7 @@ classifiers = [
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
 ]
 dependencies = [
     "numpy>=1.17",

pyscfadlib/pyscfadlib/version.py

@@ -1 +1 @@
-__version__ = '0.1.7'
+__version__ = '0.1.8'

pyscfadlib/test/test_lapack.py

@@ -0,0 +1,7 @@
+import pytest
+
+def test_import():
+    try:
+        from pyscfadlib import lapack as lp
+    except ImportError as e:
+        raise ImportError(e)

setup.py

@@ -37,6 +37,7 @@
         "Programming Language :: Python :: 3.10",
         "Programming Language :: Python :: 3.11",
         "Programming Language :: Python :: 3.12",
+        "Programming Language :: Python :: 3.13",
     ],
     zip_safe=False,
 )