feat: reduce 4.15

Author: kiyoon

.github/workflows/build_and_release.yml

@@ -5,11 +5,11 @@ on:
       reduce-release-tag:
         description: Reduce tag to build
         required: true
-        default: v4.14
+        default: v4.15
       version-tag:
         description: Python package version to release to PyPI (without 'v')
         required: true
-        default: 4.14.0.2
+        default: 4.15.0
       dry-run:
         description: Dry run
         type: boolean
@@ -86,7 +86,7 @@ jobs:
     strategy:
       matrix:
         python-version: ['3.10', '3.11', '3.12', '3.13']
-        os: [ubuntu-20.04, ubuntu-22.04, ubuntu-24.04]
+        os: [ubuntu-22.04, ubuntu-24.04]
         target: [manylinux_2_17_x86_64.manylinux2014_x86_64]
     needs: [build-linux]
     steps:

tests/data/expected_outputs/protonate/2P1Q_B.pdb

@@ -1,5 +1,5 @@
-USER  MOD reduce.4.14.230914 H: found=0, std=0, add=4519, rem=0, adj=145
-USER  MOD reduce.4.14.230914 removed 0 hydrogens (0 hets)
+USER  MOD reduce.4.15.250408 H: found=0, std=0, add=4519, rem=0, adj=145
+USER  MOD reduce.4.15.250408 removed 0 hydrogens (0 hets)
 USER  MOD -----------------------------------------------------------------
 USER  MOD scores for adjustable sidechains, with "set" totals for H,N and Q
 USER  MOD "o" means original, "f" means flipped, "180deg" is methyl default

tests/data/expected_outputs/protonate/2P1Q_C.pdb

@@ -1,5 +1,5 @@
-USER  MOD reduce.4.14.230914 H: found=0, std=0, add=118, rem=0, adj=3
-USER  MOD reduce.4.14.230914 removed 0 hydrogens (0 hets)
+USER  MOD reduce.4.15.250408 H: found=0, std=0, add=118, rem=0, adj=3
+USER  MOD reduce.4.15.250408 removed 0 hydrogens (0 hets)
 USER  MOD -----------------------------------------------------------------
 USER  MOD scores for adjustable sidechains, with "set" totals for H,N and Q
 USER  MOD "o" means original, "f" means flipped, "180deg" is methyl default