Modern builds with fewer build warnings

Build: "pipx run build"

Author: ianhbell

CMakeLists.txt

@@ -1,5 +1,5 @@
 project(cCOSMO)
-cmake_minimum_required(VERSION 3.10)
+cmake_minimum_required(VERSION 3.17)
 
 # Set the C++ standard to C++17
 set (CMAKE_CXX_STANDARD 17)

include/COSMO_SAC/COSMO.hpp

@@ -43,6 +43,7 @@ namespace COSMOSAC {
         CombinatorialConstants m_comb_consts;
     public:
         AbstractCOSMOModel(const ProfileDatabase &db, const std::vector<std::string> &identifiers) : datadb(db), m_fluids(build_fluids(identifiers)) {};
+        virtual ~AbstractCOSMOModel() = default;
 
         std::tuple<Eigen::Index, Eigen::Index> get_nonzero_bounds(){
             // Determine the range of entries in p(sigma) that are greater than zero, we 
@@ -51,8 +52,8 @@ namespace COSMOSAC {
             for (auto i = 0; i < m_fluids.size(); ++i) {
                 const EigenArray psigma = m_fluids[i].profiles.nhb.psigma(m_fluids[i].A_COSMO_A2);
                 Eigen::Index ileft = 0, iright = psigma.size();
-                for (auto ii = 0; ii < psigma.size(); ++ii) { if (std::abs(psigma(ii) > 1e-16)) { ileft = ii; break; } }
-                for (auto ii = psigma.size() - 1; ii > ileft; --ii) { if (std::abs(psigma(ii) > 1e-16)) { iright = ii; break; } }
+                for (auto ii = 0; ii < psigma.size(); ++ii) { if (std::abs(psigma(ii)) > 1e-16) { ileft = ii; break; } }
+                for (auto ii = psigma.size() - 1; ii > ileft; --ii) { if (std::abs(psigma(ii)) > 1e-16) { iright = ii; break; } }
                 if (ileft < min_ileft) { min_ileft = ileft; }
                 if (iright > max_iright) { max_iright = iright; }
             }

include/COSMO_SAC/util.hpp

@@ -71,17 +71,22 @@ static std::vector<std::string> str_split(const std::string &s,
     return o;
 }
 
-/// The following code for the trim functions was taken from http://stackoverflow.com/questions/216823/whats-the-best-way-to-trim-stdstring
-// trim from start
-static std::string& strlstrip(std::string& s) {
-    s.erase(s.begin(), std::find_if(s.begin(), s.end(), [](unsigned char c) { return !std::isspace(c); }));
-    return s;
+
+
+// From https://stackoverflow.com/a/20262860
+static std::string& strlstrip(std::string& str) {
+    size_t start = str.find_first_not_of( " \n\r\t" );
+    if ( start != std::string::npos )
+        str = str.substr( start );
+    return str;
 }
 
-// trim from end
-static std::string& strrstrip(std::string& s) {
-    s.erase(std::find_if(s.rbegin(), s.rend(), [](unsigned char c) { return !std::isspace(c); }).base(), s.end());
-    return s;
+// From https://stackoverflow.com/a/20262860
+static std::string& strrstrip(std::string& str) {
+    size_t end = str.find_last_not_of( " \n\r\t" );
+    if ( end != std::string::npos )
+        str.resize( end + 1 );
+    return str;
 }
 
 // trim from both ends

pyproject.toml

@@ -0,0 +1,50 @@
+[[tool.cibuildwheel.overrides]]
+select = "*-musllinux*"
+before-all = "apk add clang"
+environment = { CXX="clang++" }
+
+[build-system]
+requires = ["scikit-build-core >=0.4.3", "pybind11 >=2.13", "typing_extensions"]
+build-backend = "scikit_build_core.build"
+
+[project]
+name = "cCOSMO"
+version = "1.0.2"
+description = "C++ implementation of COSMO-SAC variants"
+readme = "README.md"
+requires-python = ">=3.8"
+authors = [
+    { name = "Ian Bell", email = "ian.bell@nist.gov" },
+]
+#classifiers = [
+#    "License :: BSD",
+#]
+
+[project.urls]
+Homepage = "https://github.com/usnistgov/COSMOSAC"
+
+[tool.scikit-build]
+# Protect the configuration against future changes in scikit-build-core
+minimum-version = "0.10"
+
+# Setuptools-style build caching in a local directory
+build-dir = "build/{wheel_tag}"
+
+# The package to be built is that in the teqp folder
+# wheel.packages = ["teqp"]
+build.targets = ["cCOSMO"]
+
+# Build stable ABI wheels for CPython 3.12+
+# wheel.py-api = "cp312"
+
+wheel.license-files = ["LICENSE.md"]
+
+
+#### Additional options for debugging
+# cmake.verbose = true
+# cmake.build-type = "Debug"
+# cmake.args = ["-G Xcode", "-DXCODE_DEBUG_PYTHON=ON"]
+# cmake.args = ["-DVERBOSE=ON"]
+
+[tool.cibuildwheel]
+build-verbosity = 1