Got rid of gsl dependencies.

CMakeLists.txt

@@ -1,7 +1,6 @@
 cmake_minimum_required(VERSION 3.15)
 set(CMAKE_CXX_COMPILER_WORKS 1)
 project(simsoptpp)
-#set(CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake ${CMAKE_MODULE_PATH})
 
 set(CMAKE_EXPORT_COMPILE_COMMANDS ON)
 set(CMAKE_POSITION_INDEPENDENT_CODE ON)
@@ -15,10 +14,16 @@ message(status "Python header dirs are ${Python_INCLUDE_DIRS}")
 message(status "Python library dirs are ${Python_LIBRARY_DIRS}")
 message(status "Python version is ${Python_VERSION}")
 
+# Find pybind11
+execute_process(COMMAND python -m pybind11 --cmakedir
+                OUTPUT_VARIABLE pybind11_DIR
+                OUTPUT_STRIP_TRAILING_WHITESPACE)
+message("Result of python -m pybind11 --cmakedir: ${pybind11_DIR}")
+find_package(pybind11 REQUIRED PATHS pybind11_DIR)
 
 find_package(Git QUIET)
 if(GIT_FOUND AND EXISTS "${PROJECT_SOURCE_DIR}/.git")
-# Update submodules as needed
+    # Update submodules as needed
     option(GIT_SUBMODULE "Check submodules during build" ON)
     if(GIT_SUBMODULE)
         message(STATUS "Submodule update")
@@ -32,15 +37,15 @@ if(GIT_FOUND AND EXISTS "${PROJECT_SOURCE_DIR}/.git")
 endif()
 
 # For XSIMD usage
-IF(DEFINED ENV{NO_XSIMD})
-   set(NO_XSIMD ON)
-ENDIF()
+if(DEFINED ENV{NO_XSIMD})
+    set(NO_XSIMD ON)
+endif()
 set(_HAS_AUTO_PTR_ETC 1)
 configure_file(config.h.in config.h)
 include_directories(${CMAKE_CURRENT_BINARY_DIR})
 
 include(CheckCXXCompilerFlag)
-IF(DEFINED ENV{CI})
+if(DEFINED ENV{CI})
     message(STATUS "CI environment detected. Set compilation flags targetting Westmere microarch.")
     set(CMAKE_CXX_FLAGS "-O3 -march=znver3")
 elseif(DEFINED ENV{CONDA_BUILD})
@@ -52,21 +57,18 @@ else()
     unset(COMPILER_SUPPORTS_MARCH_NATIVE CACHE)
     CHECK_CXX_COMPILER_FLAG(-march=native COMPILER_SUPPORTS_MARCH_NATIVE)
     if(COMPILER_SUPPORTS_MARCH_NATIVE)
-    	set(CMAKE_CXX_FLAGS "-O3 -march=native -mfma -ffp-contract=fast")
-    elseif(${CMAKE_HOST_SYSTEM_PROCESSOR} STREQUAL "arm64")  
-    	set(CMAKE_CXX_FLAGS "-O3 -mcpu=apple-a14 -mfma -ffp-contract=fast")
+        set(CMAKE_CXX_FLAGS "-O3 -march=native -ffp-contract=fast")
+    elseif(${CMAKE_HOST_SYSTEM_PROCESSOR} STREQUAL "arm64")
+        set(CMAKE_CXX_FLAGS "-O3 -mcpu=apple-a14 -ffp-contract=fast")
     else()
-    	set(CMAKE_CXX_FLAGS "-O3 -ffp-contract=fast")
+        set(CMAKE_CXX_FLAGS "-O3 -ffp-contract=fast")
     endif()
 endif()
-# Ensure all code used from Eigen does not have LGPL license:
-#set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DEIGEN_MPL2_ONLY")
-message(STATUS "CMAKE_CXX_FLAGS are ${CMAKE_CXX_FLAGS}")
 
 if(DEFINED ENV{CONDA_PREFIX})
-  include_directories($ENV{CONDA_PREFIX}/include)
-  link_directories("$ENV{CONDA_PREFIX}/lib")
-  message(STATUS "Conda prefix is $ENV{CONDA_PREFIX}")
+    include_directories($ENV{CONDA_PREFIX}/include)
+    link_directories("$ENV{CONDA_PREFIX}/lib")
+    message(STATUS "Conda prefix is $ENV{CONDA_PREFIX}")
 endif()
 
 find_package(OpenMP)
@@ -80,8 +82,8 @@ else()
     include(ExternalProject)
 
     # Download boost from git and build the headers
-    set( boost_DIR ${CMAKE_CURRENT_BINARY_DIR}/thirdparty/boost )
-    set( boost_target boost)
+    set(boost_DIR ${CMAKE_CURRENT_BINARY_DIR}/thirdparty/boost)
+    set(boost_target boost)
 
     ExternalProject_Add(
         ${boost_target}
@@ -96,7 +98,8 @@ else()
             libs/utility libs/typeof libs/array libs/units libs/integer libs/fusion
             libs/range libs/iterator libs/concept_check libs/detail libs/function_types
             libs/lexical_cast libs/container libs/move libs/smart_ptr libs/multi_array
-            libs/functional libs/function libs/type_index libs/container_hash libs/bind
+            libs/functional libs/function libs/type_index libs/container_hash libs/bind 
+            libs/format libs/optional
         CONFIGURE_COMMAND ./bootstrap.sh --prefix=<PREFIX>
         BUILD_COMMAND ./b2 headers --prefix=${boost_DIR}
         BUILD_IN_SOURCE 1
@@ -109,12 +112,16 @@ endif()
 
 find_package(GSL)
 if(GSL_FOUND)
-   message(STATUS "GSL version is ${GSL_VERSION}")
-   message(STATUS "GSL include dirs are ${GSL_INCLUDE_DIR}")
+    add_definitions(-DUSE_GSL)
+    message(STATUS "GSL version is ${GSL_VERSION}")
+    message(STATUS "GSL include dirs are ${GSL_INCLUDE_DIR}")
+    set(GSL_TARGETS src/simsoptpp/symplectic.cpp)
+    message(STATUS "GSL targets are ${GSL_TARGETS}")
+    message(STATUS "GSL libraries are ${GSL_LIBRARIES}")
+else()
+    set(GSL_TARGETS)
 endif()
 
-add_subdirectory(thirdparty/pybind11)
-add_subdirectory(thirdparty/fmt EXCLUDE_FROM_ALL)
 set(XTENSOR_USE_OPENMP 0)
 set(XTENSOR_USE_TBB 0)
 
@@ -126,15 +133,15 @@ pybind11_add_module(${PROJECT_NAME}
     src/simsoptpp/tracing.cpp 
     src/simsoptpp/python_boozermagneticfield.cpp
     src/simsoptpp/boozerradialinterpolant.cpp
-    )
+    ${GSL_TARGETS}
+)
 
 set_target_properties(${PROJECT_NAME}
     PROPERTIES
     CXX_STANDARD 17
     CXX_STANDARD_REQUIRED ON)
 
 target_include_directories(${PROJECT_NAME} PRIVATE "thirdparty/xtensor/include" "thirdparty/xtensor-python/include" "thirdparty/xsimd/include" "thirdparty/xtl/include" ${Python_NumPy_INCLUDE_DIRS} "src/simsoptpp/")
-target_link_libraries(${PROJECT_NAME} PRIVATE fmt::fmt-header-only)
 
 if(NOT Boost_FOUND)
     add_dependencies(${PROJECT_NAME} ${boost_target})
@@ -145,6 +152,7 @@ if(OpenMP_CXX_FOUND)
     target_link_libraries(${PROJECT_NAME} PRIVATE OpenMP::OpenMP_CXX)
 endif()
 
-target_include_directories(${PROJECT_NAME} PRIVATE ${GSL_INCLUDE_DIR})
-target_link_libraries(${PROJECT_NAME} PRIVATE ${GSL_LIBRARIES})
-
+IF (GSL_FOUND)
+    target_include_directories(${PROJECT_NAME} PRIVATE ${GSL_INCLUDE_DIR})
+    target_link_libraries(${PROJECT_NAME} PRIVATE ${GSL_LIBRARIES})
+endif()

pyproject.toml

@@ -1,5 +1,3 @@
 [build-system]
-requires = ["setuptools>=45", "wheel", "oldest-supported-numpy", "cmake", "ninja", "setuptools_scm[toml]>=6.0"]
+requires = ["setuptools","cmake","wheel","ninja","pybind11","numpy"]
 build-backend = "setuptools.build_meta"
-
-[tools.setuptools_scm]

setup.py

@@ -1,13 +1,14 @@
-#!/usr/bin/env python3
+# This file was adapted from the "official" pybind11 example at
+# https://github.com/pybind/cmake_example
 
 import os
-import sys
+import re
 import subprocess
+import sys
 from pathlib import Path
-from setuptools import setup, Extension
-from setuptools.command.build_ext import build_ext
 
-import setuptools_scm
+from setuptools import Extension, setup
+from setuptools.command.build_ext import build_ext
 
 # Convert distutils Windows platform specifiers to CMake -A arguments
 PLAT_TO_CMAKE = {
@@ -17,7 +18,6 @@
     "win-arm64": "ARM64",
 }
 
-
 # A CMakeExtension needs a sourcedir instead of a file list.
 # The name must be the _single_ output extension from the CMake build.
 # If you need multiple extensions, see scikit-build.
@@ -28,16 +28,16 @@ def __init__(self, name, sourcedir=""):
 
 
 class CMakeBuild(build_ext):
-    def build_extension(self, ext):
-        extdir = os.path.abspath(os.path.dirname(self.get_ext_fullpath(ext.name)))
+    def build_extension(self, ext) -> None:
+        # Must be in this form due to bug in .resolve() only fixed in Python 3.10+
+        ext_fullpath = Path.cwd() / self.get_ext_fullpath(ext.name)
+        extdir = ext_fullpath.parent.resolve()
 
-        # required for auto-detection of auxiliary "native" libs
-        if not extdir.endswith(os.path.sep):
-            extdir += os.path.sep
+        # Using this requires trailing slash for auto-detection & inclusion of
+        # auxiliary "native" libs
 
-        cfg = "Debug" if self.debug else "Release"
-        cfg = os.getenv("CMAKE_BUILD_TYPE", cfg)
-        print(f"Choose CMAKE_BUILD_TYPE={cfg}", flush=True)
+        debug = int(os.environ.get("DEBUG", 0)) if self.debug is None else self.debug
+        cfg = "Debug" if debug else "Release"
 
         # CMake lets you override the generator - we need to check this.
         # Can be set with Conda-Build, for example.
@@ -46,28 +46,39 @@ def build_extension(self, ext):
         # Set Python_EXECUTABLE instead if you use PYBIND11_FINDPYTHON
         # EXAMPLE_VERSION_INFO shows you how to pass a value into the C++ code
         # from Python.
-
-        PYTHON_ROOT = str((Path(sys.executable).parent / "..").resolve())
         cmake_args = [
-            "-DCMAKE_LIBRARY_OUTPUT_DIRECTORY={}".format(extdir),
-            "-DPYTHON_EXECUTABLE={}".format(sys.executable),
-            "-DEXAMPLE_VERSION_INFO={}".format(self.distribution.get_version()),
-            "-DCMAKE_BUILD_TYPE={}".format(cfg),  # not used on MSVC, but no harm
-            "-DPython_ROOT_DIR={}".format(PYTHON_ROOT),
+            f"-DCMAKE_LIBRARY_OUTPUT_DIRECTORY={extdir}{os.sep}",
+            f"-DPYTHON_EXECUTABLE={sys.executable}",
+            f"-DCMAKE_BUILD_TYPE={cfg}",  # not used on MSVC, but no harm
         ]
         build_args = []
+        # Adding CMake arguments set as environment variable
+        # (needed e.g. to build for ARM OSx on conda-forge)
+        if "CMAKE_ARGS" in os.environ:
+            cmake_args += [item for item in os.environ["CMAKE_ARGS"].split(" ") if item]
+
+        # In this example, we pass in the version to C++. You might not need to.
+        cmake_args += [f"-DEXAMPLE_VERSION_INFO={self.distribution.get_version()}"]
 
         if self.compiler.compiler_type != "msvc":
             # Using Ninja-build since it a) is available as a wheel and b)
             # multithreads automatically. MSVC would require all variables be
             # exported for Ninja to pick it up, which is a little tricky to do.
             # Users can override the generator with CMAKE_GENERATOR in CMake
             # 3.15+.
-            if not cmake_generator:
-                cmake_args += ["-GNinja"]
+            if not cmake_generator or cmake_generator == "Ninja":
+                try:
+                    import ninja
+
+                    ninja_executable_path = Path(ninja.BIN_DIR) / "ninja"
+                    cmake_args += [
+                        "-GNinja",
+                        f"-DCMAKE_MAKE_PROGRAM:FILEPATH={ninja_executable_path}",
+                    ]
+                except ImportError:
+                    pass
 
         else:
-
             # Single config generators are handled "normally"
             single_config = any(x in cmake_generator for x in {"NMake", "Ninja"})
 
@@ -83,51 +94,43 @@ def build_extension(self, ext):
             # Multi-config generators have a different way to specify configs
             if not single_config:
                 cmake_args += [
-                    "-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{}={}".format(cfg.upper(), extdir)
+                    f"-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{cfg.upper()}={extdir}"
                 ]
                 build_args += ["--config", cfg]
 
+        if sys.platform.startswith("darwin"):
+            # Cross-compile support for macOS - respect ARCHFLAGS if set
+            archs = re.findall(r"-arch (\S+)", os.environ.get("ARCHFLAGS", ""))
+            if archs:
+                cmake_args += ["-DCMAKE_OSX_ARCHITECTURES={}".format(";".join(archs))]
+
         # Set CMAKE_BUILD_PARALLEL_LEVEL to control the parallel build level
         # across all generators.
         if "CMAKE_BUILD_PARALLEL_LEVEL" not in os.environ:
             # self.parallel is a Python 3 only way to set parallel jobs by hand
             # using -j in the build_ext call, not supported by pip or PyPA-build.
             if hasattr(self, "parallel") and self.parallel:
                 # CMake 3.12+ only.
-                build_args += ["-j{}".format(self.parallel)]
+                build_args += [f"-j{self.parallel}"]
 
-        # print("build_temp", self.build_temp, flush=True)
-        # print(ext.sourcedir+"/build", flush=True)
-        if not os.path.exists(self.build_temp):
-            os.makedirs(self.build_temp)
+        build_temp = Path(self.build_temp) / ext.name
+        if not build_temp.exists():
+            build_temp.mkdir(parents=True)
 
-        subprocess.check_call(
-            ["cmake", ext.sourcedir] + cmake_args, cwd=self.build_temp
-            # ["cmake", ext.sourcedir] + cmake_args, cwd=ext.sourcedir+"/build" # for debug
+        subprocess.run(
+            ["cmake", ext.sourcedir, *cmake_args], cwd=build_temp, check=True
         )
-        subprocess.check_call(
-            ["cmake", "--build", ".", "--target", "simsoptpp"] + build_args, cwd=self.build_temp
-            # ["cmake", "--build", ".", "--target", "simsoptpp"] + build_args, cwd=ext.sourcedir+"/build" # for debug
+        subprocess.run(
+            ["cmake", "--build", ".", *build_args], cwd=build_temp, check=True
         )
 
 
-def my_local_scheme(version: setuptools_scm.version.ScmVersion) -> str:
-    """My local node and date version."""
-    node_and_date = setuptools_scm.version.get_local_node_and_date(version)
-    dirty = ".dirty" if version.dirty else ""
-    return str(node_and_date) + dirty
-
-version = setuptools_scm.get_version(
-    write_to=Path(".") / "src" / "simsopt" / "_version.py",
-    version_scheme="post-release",
-    local_scheme=my_local_scheme,
-)
-
-
+# The information here can also be placed in setup.cfg - better separation of
+# logic and declaration, and simpler if you include description/version in a file.
 setup(
-    # use_scm_version=True,
-    version=version,
-    setup_requires=["setuptools_scm"],
+    name="simsopt",
+    package_dir={'':'src'},
     ext_modules=[CMakeExtension("simsoptpp")],
-    cmdclass={"build_ext": CMakeBuild}
+    cmdclass={"build_ext": CMakeBuild},
+    zip_safe=False
 )

src/simsoptpp/python_tracing.cpp

@@ -6,7 +6,9 @@ using std::shared_ptr;
 using std::vector;
 #include "tracing.h"
 #include "tracing_helpers.h"
-#include "symplectic.h"
+#ifdef USE_GSL
+    #include "symplectic.h"
+#endif
 
 void init_tracing(py::module_ &m){
     py::class_<StoppingCriterion, shared_ptr<StoppingCriterion>>(m, "StoppingCriterion");

src/simsoptpp/symplectic.cpp

@@ -20,7 +20,6 @@ void SymplField::eval_field(double s, double theta, double zeta)
 
     stz[0, 0] = s; stz[0, 1] = theta; stz[0, 2] = zeta;
     field->set_points(stz);
-
     // A = psi \nabla \theta - psip \nabla \zeta
     Atheta = s*field->psi0;
     Azeta =  -field->psip()(0);

src/simsoptpp/symplectic.h

@@ -1,4 +1,5 @@
 #pragma once
+#ifdef USE_GSL 
 #include <memory>
 #include <array>
 #include <vector>
@@ -88,4 +89,5 @@ class sympl_dense {
     double tcurrent = 0.0;
     void update(double t, double dt, array<double, 4>  y, SymplField f);
     void calc_state(double eval_t, State &temp);
-};
+};
+#endif

src/simsoptpp/tracing.cpp

@@ -1,7 +1,9 @@
 #include "tracing_helpers.h"
 #include "boozermagneticfield.h"
 #include "tracing.h"
-#include "symplectic.h"
+#ifdef USE_GSL
+    #include "symplectic.h"
+#endif
 
 #include <memory>
 #include <vector>
@@ -630,8 +632,12 @@ particle_guiding_center_boozer_tracing(
     }
 
     if (solveSympl) {
+#ifdef USE_GSL
         auto f = SymplField(field, m, q, mu);
         return solve_sympl(f, y, tmax, dt, roottol, zetas, omegas, stopping_criteria, vpars, zetas_stop, vpars_stop, forget_exact_path, predictor_step, dt_save);
+#else
+        throw std::invalid_argument("Symplectic solver not available. Please recompile with GSL support.");
+#endif
     } else {
         if (vacuum) {
           auto rhs_class = GuidingCenterVacuumBoozerRHS(field, m, q, mu, axis);