Release 0.1.8

.github/workflows/ci.yml

@@ -14,7 +14,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest]
-        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
     environment: ci
     steps:
       - uses: actions/checkout@v4

.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
 
@@ -18,10 +18,15 @@ jobs:
     steps:
       - uses: actions/checkout@v4
 
+      - name: Set up QEMU
+        uses: docker/setup-qemu-action@v3
+        with:
+          platforms: all
+
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.19.2
+        uses: pypa/cibuildwheel@v2.21.3
         env:
-          CIBW_ARCHS_LINUX: "x86_64"
+          CIBW_ARCHS_LINUX: x86_64 aarch64
         with:
           package-dir: pyscfadlib
           output-dir: pyscfadlib/wheelhouse
@@ -40,7 +45,7 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.19.2
+        uses: pypa/cibuildwheel@v2.21.3
         env:
           MACOSX_DEPLOYMENT_TARGET: "10.14"
         with:
@@ -63,7 +68,7 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.19.2
+        uses: pypa/cibuildwheel@v2.21.3
         env:
           CMAKE_OSX_ARCHITECTURES: arm64;x86_64
         with:

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
@@ -17,17 +18,23 @@ def energy(mol, xc):
     e = mf.kernel()
     return e
 
-def test_rks_nuc_hess_lda(get_mol):
+def test_rks_nuc_hess_lda_high_cost(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):
+def test_rks_nuc_hess_gga_high_cost(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):
+def test_rks_nuc_hess_gga_hybrid_high_cost(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",
@@ -44,7 +45,7 @@ build-verbosity = 1
 
 test-requires = ["pytest", "pyscf>=2.3"]
 test-command = "pytest {package}/test"
-test-skip = "cp311-macosx_arm64"
+#test-skip = "cp311-macosx_arm64"
 
 container-engine = "docker"
 manylinux-x86_64-image = "manylinux2014"
@@ -55,11 +56,13 @@ skip = ["pp*", "*musllinux*"]
 "build-dir" = "build/{wheel_tag}"
 
 [tool.cibuildwheel.linux]
-archs = ["x86_64"]
+#archs = ["x86_64", "aarch64"]
 before-all = [
     "ulimit -n 1024",
-    "ln -s libquadmath.so.0 /usr/lib64/libquadmath.so",
-    "yum install -y openblas-devel.x86_64",
+#    "ln -s libquadmath.so.0 /usr/lib64/libquadmath.so",
+    "yum install -y epel-release",
+    "yum-config-manager --enable epel",
+    "yum install -y openblas-devel",
 ]
 repair-wheel-command = "auditwheel -v repair -w {dest_dir} {wheel}"
 

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,
 )