Script 'mail_helper' called by obssrc
Hello community,
here is the log from the commit of package openmopac for openSUSE:Factory
checked in at 2025-05-22 16:56:31
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/openmopac (Old)
and /work/SRC/openSUSE:Factory/.openmopac.new.2732 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "openmopac"
Thu May 22 16:56:31 2025 rev:2 rq:1279028 version:23.1.2
Changes:
--------
--- /work/SRC/openSUSE:Factory/openmopac/openmopac.changes 2025-03-17
22:22:31.674849027 +0100
+++ /work/SRC/openSUSE:Factory/.openmopac.new.2732/openmopac.changes
2025-05-22 16:56:55.898069501 +0200
@@ -1,0 +2,6 @@
+Wed May 21 11:18:56 UTC 2025 - Martin Pluskal <mplus...@suse.com>
+
+- Regenerate obscpio archive without excluding hidden files
+- Use gfortran-14 for building on Leap
+
+-------------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ openmopac.spec ++++++
--- /var/tmp/diff_new_pack.vonpES/_old 2025-05-22 16:56:57.018117578 +0200
+++ /var/tmp/diff_new_pack.vonpES/_new 2025-05-22 16:56:57.018117578 +0200
@@ -25,12 +25,17 @@
Source0: mopac-%{version}.tar.gz
BuildRequires: blas-devel
BuildRequires: cmake
-BuildRequires: gcc-fortran
BuildRequires: lapack-devel
BuildRequires: python3-numpy-devel
# mopac7 is obsolete version of same software
Provides: mopac7 = %{version}
Obsoletes: mopac7 < %{version}
+%if 0%{?suse_version} > 1550
+BuildRequires: gcc-fortran
+%else
+BuildRequires: gcc14-fortran
+%endif
+
%description
MOPAC is a computational chemistry software package that implements a
@@ -66,6 +71,9 @@
%autosetup -n mopac-%{version}
%build
+%if 0%{?suse_version} < 1550
+export FC="gfortran-14"
+%endif
%cmake
%cmake_build
++++++ _service ++++++
--- /var/tmp/diff_new_pack.vonpES/_old 2025-05-22 16:56:57.050118952 +0200
+++ /var/tmp/diff_new_pack.vonpES/_new 2025-05-22 16:56:57.054119124 +0200
@@ -5,7 +5,6 @@
<param name="scm">git</param>
<param name="revision">main</param>
<param name="changesgenerate">enable</param>
- <param name="exclude">.*</param>
<param name="versionrewrite-pattern">v(.*)</param>
</service>
<service name="tar" mode="buildtime"/>
++++++ mopac-23.1.2.obscpio ++++++
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/ISSUE_TEMPLATE/bug_report.md
new/mopac-23.1.2/.github/ISSUE_TEMPLATE/bug_report.md
--- old/mopac-23.1.2/.github/ISSUE_TEMPLATE/bug_report.md 1970-01-01
01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.github/ISSUE_TEMPLATE/bug_report.md 2025-03-06
22:14:50.000000000 +0100
@@ -0,0 +1,27 @@
+---
+name: Bug report
+about: Create a report to help us improve
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**Describe the bug**
+A clear and concise description of what the bug is.
+
+**To Reproduce**
+A clear and concise description of how to reproduce the bug.
+
+Please provide a MOPAC input file that causes the bug to occur, if possible.
This does not have to be the input file that originally produced the bug. It is
preferable to isolate a minimal representative example that is as short and
simple as possible.
+
+Also, please clarify if the bug is intermittent or requires a particular set
of circumstances to reproduce it.
+
+**Expected behavior**
+A clear and concise description of what you expected to happen.
+
+**Operating system**
+The operating system that this problem occurred on.
+
+**Additional context**
+Add other useful context about the problem here, if any.
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/mopac-23.1.2/.github/ISSUE_TEMPLATE/feature_request.md
new/mopac-23.1.2/.github/ISSUE_TEMPLATE/feature_request.md
--- old/mopac-23.1.2/.github/ISSUE_TEMPLATE/feature_request.md 1970-01-01
01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.github/ISSUE_TEMPLATE/feature_request.md 2025-03-06
22:14:50.000000000 +0100
@@ -0,0 +1,20 @@
+---
+name: Feature request
+about: Suggest an idea for this project
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**Is your feature request related to a problem? Please describe.**
+A clear and concise description of what the problem is. Ex. I'm always
frustrated when [...]
+
+**Describe the solution you'd like**
+A clear and concise description of what you want to happen.
+
+**Describe alternatives you've considered**
+A clear and concise description of any alternative solutions or features
you've considered.
+
+**Additional context**
+Add any other context or screenshots about the feature request here.
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/PULL_REQUEST_TEMPLATE.md
new/mopac-23.1.2/.github/PULL_REQUEST_TEMPLATE.md
--- old/mopac-23.1.2/.github/PULL_REQUEST_TEMPLATE.md 1970-01-01
01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.github/PULL_REQUEST_TEMPLATE.md 2025-03-06
22:14:50.000000000 +0100
@@ -0,0 +1,5 @@
+<!-- Describe your PR -->
+
+## Status
+<!-- Put an 'x' in the checkbox if your PR is ready to be merged into the main
MOPAC branch -->
+- [ ] Ready for merge
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/filecheckboxform.ui
new/mopac-23.1.2/.github/filecheckboxform.ui
--- old/mopac-23.1.2/.github/filecheckboxform.ui 1970-01-01
01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.github/filecheckboxform.ui 2025-03-06
22:14:50.000000000 +0100
@@ -0,0 +1,34 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>PathCheckBoxForm</class>
+ <widget class="QWidget" name="FileCheckBoxForm">
+ <property name="geometry">
+ <rect>
+ <x>0</x>
+ <y>0</y>
+ <width>412</width>
+ <height>179</height>
+ </rect>
+ </property>
+ <layout class="QVBoxLayout" name="verticalLayout">
+ <property name="margin">
+ <number>0</number>
+ </property>
+ <item>
+ <widget class="QCheckBox" name="fileCheckBox">
+ <property name="text">
+ <string>Register .mop file extension to double-click MOPAC input
files</string>
+ </property>
+ <property name="checked">
+ <bool>true</bool>
+ </property>
+ <property name="tristate">
+ <bool>false</bool>
+ </property>
+ </widget>
+ </item>
+ </layout>
+ </widget>
+ <resources/>
+ <connections/>
+</ui>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/iconcheckboxform.ui
new/mopac-23.1.2/.github/iconcheckboxform.ui
--- old/mopac-23.1.2/.github/iconcheckboxform.ui 1970-01-01
01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.github/iconcheckboxform.ui 2025-03-06
22:14:50.000000000 +0100
@@ -0,0 +1,34 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>PathCheckBoxForm</class>
+ <widget class="QWidget" name="IconCheckBoxForm">
+ <property name="geometry">
+ <rect>
+ <x>0</x>
+ <y>0</y>
+ <width>412</width>
+ <height>179</height>
+ </rect>
+ </property>
+ <layout class="QVBoxLayout" name="verticalLayout">
+ <property name="margin">
+ <number>0</number>
+ </property>
+ <item>
+ <widget class="QCheckBox" name="iconCheckBox">
+ <property name="text">
+ <string>Add MOPAC icon to the desktop to drag-and-drop MOPAC input
files</string>
+ </property>
+ <property name="unchecked">
+ <bool>true</bool>
+ </property>
+ <property name="tristate">
+ <bool>false</bool>
+ </property>
+ </widget>
+ </item>
+ </layout>
+ </widget>
+ <resources/>
+ <connections/>
+</ui>
Binary files old/mopac-23.1.2/.github/mopac.ico and
new/mopac-23.1.2/.github/mopac.ico differ
Binary files old/mopac-23.1.2/.github/mopac_at_molssi.png and
new/mopac-23.1.2/.github/mopac_at_molssi.png differ
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/pathcheckboxform.ui
new/mopac-23.1.2/.github/pathcheckboxform.ui
--- old/mopac-23.1.2/.github/pathcheckboxform.ui 1970-01-01
01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.github/pathcheckboxform.ui 2025-03-06
22:14:50.000000000 +0100
@@ -0,0 +1,34 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>PathCheckBoxForm</class>
+ <widget class="QWidget" name="PathCheckBoxForm">
+ <property name="geometry">
+ <rect>
+ <x>0</x>
+ <y>0</y>
+ <width>412</width>
+ <height>179</height>
+ </rect>
+ </property>
+ <layout class="QVBoxLayout" name="verticalLayout">
+ <property name="margin">
+ <number>0</number>
+ </property>
+ <item>
+ <widget class="QCheckBox" name="pathCheckBox">
+ <property name="text">
+ <string>Add MOPAC to the system path</string>
+ </property>
+ <property name="checked">
+ <bool>true</bool>
+ </property>
+ <property name="tristate">
+ <bool>false</bool>
+ </property>
+ </widget>
+ </item>
+ </layout>
+ </widget>
+ <resources/>
+ <connections/>
+</ui>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/qtifw_component.qs
new/mopac-23.1.2/.github/qtifw_component.qs
--- old/mopac-23.1.2/.github/qtifw_component.qs 1970-01-01 01:00:00.000000000
+0100
+++ new/mopac-23.1.2/.github/qtifw_component.qs 2025-03-06 22:14:50.000000000
+0100
@@ -0,0 +1,66 @@
+function Component()
+{
+ component.loaded.connect(this, addCheckBoxes);
+}
+
+addCheckBoxes = function()
+{
+ if(installer.isInstaller()) {
+ installer.addWizardPageItem(component, "PathCheckBoxForm",
QInstaller.TargetDirectory, 1);
+ if(systemInfo.kernelType === "winnt") {
+ installer.addWizardPageItem(component, "FileCheckBoxForm",
QInstaller.TargetDirectory, 2);
+ installer.addWizardPageItem(component, "IconCheckBoxForm",
QInstaller.TargetDirectory, 3);
+ }
+ }
+}
+
+Component.prototype.createOperations = function()
+{
+ component.createOperations();
+
+ var checkboxForm = component.userInterface("PathCheckBoxForm");
+ if(checkboxForm && checkboxForm.pathCheckBox.checked) {
+ if(systemInfo.kernelType === "winnt") {
+ let target_dir = installer.value("TargetDir").replace(/\//g,"\\");
+ let add_path = "$LiteralPath = '" + target_dir + "\\bin'; $regPath
= 'registry::HKEY_CURRENT_USER\\Environment'; $currDirs = (Get-Item
-LiteralPath $regPath).GetValue('Path', '', 'DoNotExpandEnvironmentNames')
-split ';' -ne ''; $newValue = ($currDirs + $LiteralPath) -join ';';
Set-ItemProperty -Type ExpandString -LiteralPath $regPath Path $newValue;
$dummyName = [guid]::NewGuid().ToString();
[Environment]::SetEnvironmentVariable($dummyName, 'foo', 'User');
[Environment]::SetEnvironmentVariable($dummyName, [NullString]::value,
'User');";
+ let remove_path = "$LiteralPath = '" + target_dir + "\\bin';
$regPath = 'registry::HKEY_CURRENT_USER\\Environment'; $currDirs = (Get-Item
-LiteralPath $regPath).GetValue('Path', '', 'DoNotExpandEnvironmentNames')
-split ';' -ne ''; $newValue = ($currDirs.Split(';') | Where-Object { $_ -ne
$LiteralPath }) -join ';'; Set-ItemProperty -Type ExpandString -LiteralPath
$regPath Path $newValue; $dummyName = [guid]::NewGuid().ToString();
[Environment]::SetEnvironmentVariable($dummyName, 'foo', 'User');
[Environment]::SetEnvironmentVariable($dummyName, [NullString]::value,
'User');";
+ component.addOperation("Execute",
+ "powershell.exe",
+ "-Command",
+ add_path,
+ "UNDOEXECUTE",
+ "powershell.exe",
+ "-Command",
+ remove_path);
+ }
+ else {
+ let path_append = ' PATH="$PATH:@TargetDir@/bin"\n';
+ if(systemInfo.kernelType == "darwin") {
component.addOperation("AppendFile", "@HomeDir@/.bash_profile", "export" +
path_append); }
+ else { component.addOperation("AppendFile", "@HomeDir@/.bashrc",
"export" + path_append); }
+ component.addOperation("AppendFile", "@HomeDir@/.cshrc", "setenv"
+ path_append);
+ component.addOperation("AppendFile", "@HomeDir@/.zshrc", "export"
+ path_append);
+ component.addOperation("AppendFile", "@HomeDir@/.profile",
"export" + path_append);
+ }
+ }
+
+ if(systemInfo.kernelType === "winnt") {
+ let target_dir = installer.value("TargetDir").replace(/\//g,"\\");
+ checkboxForm = component.userInterface("IconCheckBoxForm");
+ if(checkboxForm && checkboxForm.iconCheckBox.checked) {
+ component.addOperation("CreateShortcut",
+ "@TargetDir@/bin/mopac.exe",
+ "@DesktopDir@/MOPAC.lnk",
+ "iconPath=@TargetDir@/mopac.ico");
+ }
+ checkboxForm = component.userInterface("FileCheckBoxForm");
+ if(checkboxForm && checkboxForm.fileCheckBox.checked) {
+ component.addOperation("RegisterFileType",
+ "mop",
+ target_dir + "\\bin\\mopac.exe \"%1\"",
+ "MOPAC input file extension",
+ "text/plain",
+ target_dir + "\\mopac.ico",
+ "ProgId=mopac.mop");
+ }
+ }
+}
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/qtifw_controller.qs
new/mopac-23.1.2/.github/qtifw_controller.qs
--- old/mopac-23.1.2/.github/qtifw_controller.qs 1970-01-01
01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.github/qtifw_controller.qs 2025-03-06
22:14:50.000000000 +0100
@@ -0,0 +1,21 @@
+function Controller()
+{
+}
+
+Controller.prototype.IntroductionPageCallback = function()
+{
+ var widget = gui.currentPageWidget(); // get the current wizard page
+ if (widget != null && installer.isInstaller()) {
+ widget.MessageLabel.setText("Welcome to the MOPAC Setup Wizard.\n\n\
+This is the first official release of the open-source version of MOPAC
[https://github.com/openmopac/mopac], \
+which continues from the commercial development of MOPAC that has ended with
MOPAC2016. \
+The original MOPAC developer, James J. P. Stewart, will continue to be
involved with MOPAC at a gradually diminishing level of activity.\n\n\
+For long-time users, there are some small changes to be aware of. \
+The main executable has been renamed from \"MOPAC2016\" to \"mopac\", and it
now depends \
+on a core shared library, \"libmopac\", as well as Intel's OpenMP shared
library, \
+both of which are contained in this installer package."); // set the welcome
text
+
+ installer.setDefaultPageVisible(QInstaller.StartMenuSelection, false);
+ installer.setDefaultPageVisible(QInstaller.ComponentSelection, false);
+ }
+}
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.github/workflows/CI.yaml
new/mopac-23.1.2/.github/workflows/CI.yaml
--- old/mopac-23.1.2/.github/workflows/CI.yaml 1970-01-01 01:00:00.000000000
+0100
+++ new/mopac-23.1.2/.github/workflows/CI.yaml 2025-03-06 22:14:50.000000000
+0100
@@ -0,0 +1,453 @@
+name: CI
+
+on:
+ push:
+ branches:
+ - main
+ pull_request:
+ branches:
+ - main
+ schedule:
+ - cron: "0 0 * * 0"
+
+# Download links for the Intel MKL library & Fortran compiler from:
+#
https://www.intel.com/content/www/us/en/developer/articles/tool/oneapi-standalone-components.html
+# (while MKL is available through several package managers, the compiler is
not and we are grouping these dependencies for simplicity)
+env:
+ IFORT_LINUX_URL:
https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8_offline.sh
+ MKL_LINUX_URL:
https://registrationcenter-download.intel.com/akdlm/IRC_NAS/adb8a02c-4ee7-4882-97d6-a524150da358/l_onemkl_p_2023.2.0.49497_offline.sh
+ IFORT_MAC_URL:
https://registrationcenter-download.intel.com/akdlm/IRC_NAS/2fbce033-15f4-4e13-8d14-f5a2016541ce/m_fortran-compiler-classic_p_2023.2.0.49001_offline.dmg
+ MKL_MAC_URL:
https://registrationcenter-download.intel.com/akdlm/IRC_NAS/9399bece-76fb-4b1c-b15c-8ac295448513/m_onemkl_p_2023.2.0.49501_offline.dmg
+ IFORT_WINDOWS_URL:
https://registrationcenter-download.intel.com/akdlm/IRC_NAS/1720594b-b12c-4aca-b7fb-a7d317bac5cb/w_fortran-compiler_p_2023.2.1.7_offline.exe
+ MKL_WINDOWS_URL:
https://registrationcenter-download.intel.com/akdlm/IRC_NAS/2b9cdf66-5291-418e-a7e8-f90515cc9098/w_onemkl_p_2023.2.0.49500_offline.exe
+ IFORT_WINDOWS_VERSION: 2023.2.1
+ MKL_WINDOWS_VERSION: 2023.2.0
+
+jobs:
+ linux-static:
+ runs-on: ubuntu-22.04
+ timeout-minutes: 30
+
+ steps:
+ - name: Check number of cores
+ run: |
+ lscpu
+ lscpu | grep "CPU(s): " | awk '{print $2}' >
num_cores
+ echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV
+
+ - uses: actions/checkout@v4
+
+ - uses: actions/setup-python@v5
+ with:
+ python-version: '3.x'
+
+ - name: Install dependencies with PyPI
+ run: pip install numpy
+
+ - name: Configure MOPAC with CMake
+ run: |
+ cmake -B build \
+ -DCMAKE_BUILD_TYPE=Debug \
+ -DTHREADS_KEYWORD=OFF \
+ -DSTATIC_BUILD=ON
+
+ - name: Build MOPAC with Make
+ run: |
+ cmake --build build -- -j$NUM_CORES
+
+# - name: Run Valgrind on MOPAC API tester
+# run: |
+# sudo apt update && sudo apt install -y valgrind
+# cd build/tests
+# valgrind -s --track-origins=yes --leak-check=yes ./mopac-api-test
+
+ - name: Test MOPAC with CTest
+ run: |
+ cd build
+ ctest -V -j $NUM_CORES
+
+ - name: Save test results as an artifact (on failure)
+ if: ${{ failure() }}
+ uses: actions/upload-artifact@v4
+ with:
+ name: static-test-output
+ path: build/tests
+
+ code-coverage:
+ runs-on: ubuntu-22.04
+ timeout-minutes: 30
+
+ steps:
+ - name: Check number of cores
+ run: |
+ lscpu
+ lscpu | grep "CPU(s): " | awk '{print $2}' >
num_cores
+ echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV
+
+ - uses: actions/checkout@v4
+
+ - uses: actions/setup-python@v5
+ with:
+ python-version: '3.x'
+
+ - name: Install lcov with Ubuntu package manager
+ run: sudo apt-get install lcov
+
+ - name: Install dependencies with PyPI
+ run: pip install numpy
+
+ - name: Configure MOPAC with CMake
+ run: |
+ cmake -B build \
+ -DCMAKE_BUILD_TYPE=Debug \
+ -DTHREADS_KEYWORD=OFF \
+ -DENABLE_COVERAGE=ON
+
+ - name: Build MOPAC with Make
+ run: |
+ cmake --build build -- -j$NUM_CORES
+
+# - name: Run Valgrind on MOPAC API tester
+# run: |
+# sudo apt update && sudo apt install -y valgrind
+# cd build/tests
+# valgrind -s --track-origins=yes --leak-check=yes ./mopac-api-test
+
+ - name: Test MOPAC with CTest
+ run: |
+ cd build
+ ctest -V -j $NUM_CORES
+
+ - name: Save test results as an artifact (on failure)
+ if: ${{ failure() }}
+ uses: actions/upload-artifact@v4
+ with:
+ name: coverage-test-output
+ path: build/tests
+
+ - name: Upload coverage to Codecov
+ uses: codecov/codecov-action@v4
+ with:
+ directory: build
+ files: coverage.info
+ token: ${{ secrets.CODECOV_TOKEN }}
+
+ linux-build:
+ # Ubuntu 22+ switched to newer glibc (2.34) that breaks the compatibility
library right now
+ runs-on: ubuntu-20.04
+ timeout-minutes: 30
+
+ steps:
+ - name: Check number of cores
+ run: |
+ lscpu
+ lscpu | grep "CPU(s): " | awk '{print $2}' >
num_cores
+ echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV
+
+ - uses: actions/checkout@v4
+
+ - uses: actions/setup-python@v5
+ with:
+ python-version: '3.x'
+
+ # Set up the QT installer framework
+ - uses: jmarrec/setup-qtifw@v1
+ with:
+ qtifw-version: '4.6.x'
+
+ - name: Cache Intel dependencies
+ id: cache-intel
+ uses: actions/cache@v4
+ with:
+ path: /opt/intel
+ key: cache-${{ env.IFORT_LINUX_URL }}-${{ env.MKL_LINUX_URL }}
+
+ - name: Download & install Intel dependencies
+ if: steps.cache-intel.outputs.cache-hit != 'true'
+ run: |
+ curl $IFORT_LINUX_URL --output ifort_download.sh
+ sudo sh ifort_download.sh -a --silent --eula accept
+ curl $MKL_LINUX_URL --output mkl_download.sh
+ sudo sh mkl_download.sh -a --silent --eula accept
+
+ - name: Clone glibc compatibility library
+ uses: actions/checkout@v4
+ with:
+ repository: wheybags/glibc_version_header
+ path: glibc
+
+ - name: Install dependencies with PyPI
+ run: pip install numpy
+
+ - name: Configure MOPAC with CMake
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ cmake -B build \
+ -DCMAKE_Fortran_COMPILER=ifort \
+ -DCMAKE_Fortran_FLAGS="-static-intel" \
+ -DCMAKE_C_COMPILER=gcc \
+ -DCMAKE_C_FLAGS="-include
$GITHUB_WORKSPACE/glibc/version_headers/x64/force_link_glibc_2.17.h" \
+ -DAUTO_BLAS=OFF \
+ -DMOPAC_LINK="-Wl,--start-group
${MKLROOT}/lib/intel64/libmkl_intel_lp64.a
${MKLROOT}/lib/intel64/libmkl_intel_thread.a
${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl"
+
+ - name: Build MOPAC with Make
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ cmake --build build -- -j$NUM_CORES
+ ldd -v build/mopac
+
+ - name: Test MOPAC with CTest
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ cd build
+ ctest -V -j $NUM_CORES
+
+ - name: Save test results as an artifact (on failure)
+ if: ${{ failure() }}
+ uses: actions/upload-artifact@v4
+ with:
+ name: linux-test-output
+ path: build/tests
+
+ - name: Package MOPAC with CPack
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ cd build
+ cpack -G IFW
+ ls -l
+
+ - name: Local installation test & minimal packaging
+ run: |
+ cd build
+ sudo make install
+ sudo cpack -G TGZ
+
+ - name: Save executable as an artifact
+ uses: actions/upload-artifact@v4
+ with:
+ name: linux-dist
+ path: build/mopac-*-linux.*
+
+ mac-build:
+ # macos-latest is now ARM-based, MOPAC is being distributed for
Intel-based Macs right now, so using latest free Intel-based standard runner
+ runs-on: macos-13
+ timeout-minutes: 30
+
+ steps:
+ - name: Check number of cores
+ run: |
+ system_profiler SPHardwareDataType
+ system_profiler SPHardwareDataType | grep "Total Number of Cores" |
awk '{print $5}' > num_cores
+ echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV
+
+ - uses: actions/checkout@v4
+
+ - uses: actions/setup-python@v5
+ with:
+ python-version: '3.x'
+
+ # Set up the QT installer framework
+ - uses: jmarrec/setup-qtifw@v1
+ with:
+ qtifw-version: '4.6.x'
+
+ - name: Fix permissions for cache restore
+ run: |
+ sudo mkdir -p /opt/intel
+ sudo chown $USER /opt/intel
+
+ - name: Cache Intel Fortran compiler
+ id: cache-intel
+ uses: actions/cache@v4
+ with:
+ path: /opt/intel
+ key: cache-${{ env.IFORT_MAC_URL }}-${{ env.MKL_MAC_URL }}-macos-13
+
+ - name: Download & install Intel Fortran compiler
+ if: steps.cache-intel.outputs.cache-hit != 'true'
+ run: |
+ curl $MKL_MAC_URL --output mkl_download.dmg
+ hdiutil attach mkl_download.dmg
+ sudo /Volumes/m_onemkl*/bootstrapper.app/Contents/MacOS/install.sh
--silent --eula accept
+ curl $IFORT_MAC_URL --output ifort_download.dmg
+ hdiutil attach ifort_download.dmg
+ sudo
/Volumes/m_fortran-compiler*/bootstrapper.app/Contents/MacOS/install.sh
--silent --eula accept
+
+ - name: Install dependencies with PyPI
+ run: pip3 install numpy
+
+ # AUTO_BLAS=OFF because find_package(BLAS) has a bug with static BLAS
libraries on Mac
+ - name: Configure MOPAC with CMake
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ cmake -B build \
+ -DCMAKE_OSX_DEPLOYMENT_TARGET=10.8 \
+ -DCMAKE_Fortran_COMPILER=ifort \
+ -DCMAKE_Fortran_FLAGS="-static-intel" \
+ -DCMAKE_C_COMPILER=gcc \
+ -DAUTO_BLAS=OFF \
+ -DCMAKE_SHARED_LINKER_FLAGS="-Wl,-ld_classic" \
+ -DCMAKE_EXE_LINKER_FLAGS="-Wl,-ld_classic" \
+ -DMOPAC_LINK="${MKLROOT}/lib/libmkl_intel_lp64.a
${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -liomp5
-lpthread -lm -ldl"
+
+ # an Intel-suggested hack is temporarily circumventing excessively slow
calls to xcodebuild hidden in ifort, taken from:
+ #
https://community.intel.com/t5/Intel-oneAPI-HPC-Toolkit/slow-execution-of-ifort-icpc-on-MacOSX-catalina/m-p/1203190
+ - name: Build MOPAC with Make
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ mkdir xcode_hack
+ echo -ne '#!/bin/bash\ncase "$4" in\n "")\n echo
$INTEL_OSXSDK_VER;;\n *)\n echo $INTEL_OSXSDK_PATH;;\nesac\n' >
xcode_hack/xcodebuild
+ chmod 755 xcode_hack/xcodebuild
+ export INTEL_OSXSDK_VER=`xcodebuild -sdk macosx -version | grep
SDKVersion`
+ export INTEL_OSXSDK_PATH=`xcodebuild -sdk macosx -version Path`
+ export PATH=$GITHUB_WORKSPACE/xcode_hack:${PATH}
+ cmake --build build -- -j$NUM_CORES
+
+ - name: Test MOPAC with CTest
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ cd build
+ ctest -V -j $NUM_CORES
+
+ - name: Save test results as an artifact (on failure)
+ if: ${{ failure() }}
+ uses: actions/upload-artifact@v4
+ with:
+ name: mac-test-output
+ path: build/tests
+
+ - name: Local installation test
+ run: |
+ cd build
+ make install
+
+ - name: Package MOPAC with CPack
+ run: |
+ source /opt/intel/oneapi/setvars.sh
+ cd build
+ cpack -G IFW
+ ls -l
+
+ - name: Local installation test & minimal packaging
+ run: |
+ cd build
+ sudo make install
+ sudo cpack -G ZIP
+
+ - name: Save executable as an artifact
+ uses: actions/upload-artifact@v4
+ with:
+ name: mac-dist
+ path: build/mopac-*-mac.*
+
+ windows-build:
+ # NOTE: windows-latest has been switched to Visual Studio 2022, which is
not yet supported by Intel development tools
+ runs-on: windows-2019
+ timeout-minutes: 30
+
+ steps:
+ - name: Check number of cores
+ shell: bash
+ run: |
+ WMIC CPU Get -Format:List
+ WMIC CPU Get NumberOfLogicalProcessors | head -2 | tail -1 >
num_cores
+ echo "NUM_CORES=$(cat num_cores)" >> $GITHUB_ENV
+
+ - uses: actions/checkout@v4
+
+ - uses: actions/setup-python@v5
+ with:
+ python-version: '3.x'
+
+ # Set up the QT installer framework
+ - uses: jmarrec/setup-qtifw@v1
+ with:
+ qtifw-version: '4.6.x'
+
+ - name: Cache Intel Fortran compiler
+ id: cache-intel
+ uses: actions/cache@v4
+ with:
+ path: C:\Program Files (x86)\Intel
+ key: cache-${{ env.IFORT_WINDOWS_URL }}-${{ env.MKL_WINDOWS_URL }}
+
+ - name: Download & install Intel Fortran compiler
+ if: steps.cache-intel.outputs.cache-hit != 'true'
+ shell: cmd
+ run: |
+ curl ${{ env.IFORT_WINDOWS_URL }} --output ifort_download.exe
+ ifort_download -s -x -f ifort_unpack
+ ifort_unpack\bootstrapper --silent --eula accept
-p=NEED_VS2019_INTEGRATION=0
+ curl ${{ env.MKL_WINDOWS_URL }} --output mkl_download.exe
+ mkl_download -s -x -f mkl_unpack
+ mkl_unpack\bootstrapper --silent --eula accept
-p=NEED_VS2019_INTEGRATION=0
+
+ - name: Install dependencies with PyPI
+ run: pip3 install numpy
+
+ # The main Intel\oneAPI\setvars.bat script is not setting up the correct
version of ifort, so using component-level scripts
+ - name: Configure MOPAC with CMake
+ shell: cmd
+ run: |
+ call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{
env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
+ call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{
env.MKL_WINDOWS_VERSION }}\env\vars.bat"
+ echo %PATH%
+ cmake -Bbuild ^
+ -GNinja ^
+ -DBUILD_BZ=ON ^
+ -DCMAKE_Fortran_COMPILER=ifort ^
+ -DCMAKE_Fortran_FLAGS="/libs:static" ^
+ -DBLA_STATIC=ON ^
+ -DBLA_VENDOR=Intel10_64lp
+
+ - name: Build MOPAC with Ninja
+ shell: cmd
+ run: |
+ call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{
env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
+ call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{
env.MKL_WINDOWS_VERSION }}\env\vars.bat"
+ cmake --build build -- -v
+
+ - name: Test MOPAC with CTest
+ shell: cmd
+ run: |
+ call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{
env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
+ call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{
env.MKL_WINDOWS_VERSION }}\env\vars.bat"
+ cd build
+ ctest -V -j %NUM_CORES%
+
+ - name: Save test results as an artifact (on failure)
+ if: ${{ failure() }}
+ uses: actions/upload-artifact@v4
+ with:
+ name: windows-test-output
+ path: build/tests
+
+ - name: Local installation test
+ shell: cmd
+ run: |
+ cd build
+ cmake --install .
+
+ - name: Package MOPAC with CPack (in development)
+ shell: cmd
+ run: |
+ call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{
env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
+ call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{
env.MKL_WINDOWS_VERSION }}\env\vars.bat"
+ cd build
+ cpack -G IFW
+ dir
+
+ - name: Local installation test & minimal packaging
+ shell: cmd
+ run: |
+ call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{
env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
+ call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{
env.MKL_WINDOWS_VERSION }}\env\vars.bat"
+ cd build
+ make install
+ cpack -G ZIP
+
+ - name: Save executable as an artifact
+ uses: actions/upload-artifact@v4
+ with:
+ name: windows-dist
+ path: build/mopac-*-win.*
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/mopac-23.1.2/.gitignore new/mopac-23.1.2/.gitignore
--- old/mopac-23.1.2/.gitignore 1970-01-01 01:00:00.000000000 +0100
+++ new/mopac-23.1.2/.gitignore 2025-03-06 22:14:50.000000000 +0100
@@ -0,0 +1,43 @@
+# Mac stuff
+.DS_Store
+
+# Prerequisites
+*.d
+
+# Compiled Object files
+*.slo
+*.lo
+*.o
+*.obj
+
+# Precompiled Headers
+*.gch
+*.pch
+
+# Compiled Dynamic libraries
+*.so
+*.dylib
+*.dll
+
+# Fortran module files
+*.mod
+*.smod
+
+# Compiled Static libraries
+*.lai
+*.la
+*.a
+*.lib
+
+# Executables
+*.exe
+*.app
+
+# Python intermediates
+__pycache__
+
+# CMake build directories
+build*/
+
+# Local files directory
+local/
