[rpms/python-qcelemental] f43: Fix various issues in package.

[rpms/python-qcelemental] f43: Fix various issues in package.

[Susi Lehtola]

A new commit has been pushed.

Repo   : rpms/python-qcelemental
Branch : f43
Commit : 73cc55d2c9bf8a079f29a944c9fa782bba06dbff
Author : Susi Lehtola <jussilehtola@fedoraproject.org>
Date   : 2026-05-18T09:11:38+00:00
Stats  : +49/-0 in 2 file(s)
URL    : https://src.fedoraproject.org/rpms/python-qcelemental/c/73cc55d2c9bf8a079f29a944c9fa782bba06dbff?branch=f43

Log:
Fix various issues in package.

---
diff --git a/python-qcelemental-0.50-fix_circular_import.patch b/python-qcelemental-0.50-fix_circular_import.patch
new file mode 100644
index 0000000..1503911
--- /dev/null
+++ b/python-qcelemental-0.50-fix_circular_import.patch
@@ -0,0 +1,35 @@
+diff -up QCElemental-0.50.0rc5/qcelemental/periodic_table.py.bak QCElemental-0.50.0rc5/qcelemental/periodic_table.py
+--- QCElemental-0.50.0rc5/qcelemental/periodic_table.py.bak	2026-05-18 09:01:47.578369770 +0000
++++ QCElemental-0.50.0rc5/qcelemental/periodic_table.py	2026-05-18 09:02:01.024639934 +0000
+@@ -40,12 +40,12 @@ class PeriodicTable:
+     """
+ 
+     def __init__(self):
+-        from . import data
++        from .data import nist_2011_atomic_weights
+ 
+         # Of length number of elements
+-        self.Z = data.nist_2011_atomic_weights["Z"]
+-        self.E = data.nist_2011_atomic_weights["E"]
+-        self.name = data.nist_2011_atomic_weights["name"]
++        self.Z = nist_2011_atomic_weights["Z"]
++        self.E = nist_2011_atomic_weights["E"]
++        self.name = nist_2011_atomic_weights["name"]
+ 
+         self._el2z = dict(zip(self.E, self.Z))
+         self._z2el = collections.OrderedDict(zip(self.Z, self.E))
+@@ -53,10 +53,10 @@ class PeriodicTable:
+         self._el2element = dict(zip(self.E, self.name))
+ 
+         # Of length number of isotopes
+-        self._EE = data.nist_2011_atomic_weights["_EE"]
+-        self.EA = data.nist_2011_atomic_weights["EA"]
+-        self.A = data.nist_2011_atomic_weights["A"]
+-        self.mass = data.nist_2011_atomic_weights["mass"]
++        self._EE = nist_2011_atomic_weights["_EE"]
++        self.EA = nist_2011_atomic_weights["EA"]
++        self.A = nist_2011_atomic_weights["A"]
++        self.mass = nist_2011_atomic_weights["mass"]
+ 
+         self._eliso2mass = dict(zip(self.EA, self.mass))
+         self._eliso2el = dict(zip(self.EA, self._EE))

diff --git a/python-qcelemental-0.50-pkgs.patch b/python-qcelemental-0.50-pkgs.patch
new file mode 100644
index 0000000..b449d06
--- /dev/null
+++ b/python-qcelemental-0.50-pkgs.patch
@@ -0,0 +1,14 @@
+diff -up QCElemental-0.50.0rc5/pyproject.toml.bak QCElemental-0.50.0rc5/pyproject.toml
+--- QCElemental-0.50.0rc5/pyproject.toml.bak	2026-05-18 09:07:49.332674024 +0000
++++ QCElemental-0.50.0rc5/pyproject.toml	2026-05-18 09:07:55.360201914 +0000
+@@ -110,8 +110,8 @@ init_typed = true
+ warn_required_dynamic_aliases = true
+ warn_untyped_fields = true
+ 
+-[tool.setuptools]
+-packages = ["qcelemental"]
++[tool.setuptools.packages.find]
++include = ["qcelemental*"]
+ 
+ [tool.setuptools.package-data]
+ 

[rpms/python-qcelemental] f43: Fix various issues in package.

[Susi Lehtola]

A new commit has been pushed.

Repo   : rpms/python-qcelemental
Branch : f43
Commit : 8a46eba97d4de0a85358a437e79d59a85978a0df
Author : Susi Lehtola <jussilehtola@fedoraproject.org>
Date   : 2026-05-18T09:11:05+00:00
Stats  : +10/-1 in 1 file(s)
URL    : https://src.fedoraproject.org/rpms/python-qcelemental/c/8a46eba97d4de0a85358a437e79d59a85978a0df?branch=f43

Log:
Fix various issues in package.

---
diff --git a/python-qcelemental.spec b/python-qcelemental.spec
index f144503..24be434 100644
--- a/python-qcelemental.spec
+++ b/python-qcelemental.spec
@@ -5,7 +5,7 @@
 
 Name:           python-qcelemental
 Version:        0.50.0
-Release:        0.1.%{rc}%{?dist}
+Release:        0.2.%{rc}%{?dist}
 Summary:        Periodic table, physical constants, and molecule parsing for quantum chemistry
 # Automatically converted from old format: BSD - review is highly recommended.
 License:        LicenseRef-Callaway-BSD
@@ -15,6 +15,10 @@ BuildArch:      noarch
 
 # Don't try to query git for the version
 Patch0:         python-qcelemental-0.50-nogit.patch
+# Fix circular import
+Patch1:         python-qcelemental-0.50-fix_circular_import.patch
+# Add all packages
+Patch2:         python-qcelemental-0.50-pkgs.patch
 
 BuildRequires:  python3-devel
 BuildRequires:  python3-pytest
@@ -59,6 +63,8 @@ Molecule QCSchema.
 %prep
 %setup -q -n QCElemental-%{version}%{?rc}
 %patch -P 0 -p 1 -b .nogit
+%patch -P 1 -p 1 -b .fiximport
+%patch -P 2 -p 1 -b .pkgs
 # Remove bundled egg-info
 rm -rf QCElemental.*-info
 # Put in the version in pyproject.toml
@@ -85,6 +91,9 @@ sed -i 's|@VERSION@|%{version}%{?rc}|g' pyproject.toml
 %{python3_sitelib}/qcelemental-%{version}%{?rc}.dist-info
 
 %changelog
+* Mon May 18 2026 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.50.0-0.2.rc5
+- Fix various issues in package.
+
 * Mon May 18 2026 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.50.0-0.1.rc5
 - Update to 0.50.0rc5.