Compilation

Pre-built binaries for most desktop systems are available in the packages section - don’t compile Dissolve if you don’t have to!

Dissolve uses CMake in order to provide a consistent build system across Window, OSX, and Linux.

Prerequisites

Build Toolchain

Dissolve is completely written in C++ and uses some aspects of the C++17 standard and parallel STL, so a compiler that supports C++17 and PSTL is a must (for gcc this means version 9 or above, for example). The CMake build system is used throughout.

You may also consider using the excellent Ninja to speed up your build. If you choose to do so, add -G Ninja to the cmake commands detailed below, and run ninja instead of make.

Common External Libraries

Regardless of which version is being built, several external libraries are always required:

• libfmt >= v7, to provide flexible and type-safe output formatting
• CLI11 >= v1.9.1, to provide coherent handling of command line arguments
• ANTLR4 >= v4.7.2, required to implement various grammars (e.g. NETA)

Satisfying these dependencies is enough to build the serial version. For the parallel and GUI versions additional libraries are required, detailed in the following sections.

Dissolve uses the Conan package manager to satisfy external dependencies as far as possible. ANTLR4 is not available via Conan (yet) and so must either be installed from platform-specific repositories or built alongside Dissolve using the relevant configuration options. See the compilation instructions for more information.

MPI (for versions 0.5.X, 0.6.X, and 0.7.X)

Version 0.7.X of Dissolve uses MPI for parallelism, so a suitable MPI implementation providing mpic++ is required - MPI-based parallelism is enabled by passing -DPARALLEL:bool=true to cmake. It is not recommended to build version 0.8 with MPI enabled, since MPI+threading is only experimental in this version.

Multithreading (for version 0.8.X)

As of version 0.8 the default is for Dissolve to be built with multithreading enabled - this applies to both the command-line and GUI versions. If you really want a truly serial code, pass -DMULTI_THREADING:bool=false to cmake.

GUI

The GUI requires several external graphical libraries and toolkits:

• Qt5 (Widgets, Core, OpenGL) v5.10 or higher (including development libraries/headers)
• FTGL (including development libraries/headers)
• Freetype2 (including development libraries/headers)

To build the GUI, pass -DGUI:bool=true to cmake.

Prepare the Build

It is best to perform an out-of-tree build, so as a first step create a build directory in the root of the source distribution and descend in to it:

mkdir build && cd build

Install Basic Dependencies (conan)

First, install the conan Python module if you don’t already have it:

pip3 install conan

If you don’t have admin privileges, a user-space install will work):

pip3 install --user conan

Then simply run conan in the build directory as follows:

conan install ..

This will download and locally install necessary external packages locally to the Dissolve build.

Install ANTLR4

ANTLR4 comprises two distinct parts - a generator tool, written in Java, used at build time to generate code implementing various parser/lexer structures, and a runtime library. The Java component is commonly-available on all operating systems, either as a vendor-provided package or as a straight download from the ANTLR website. The runtime library is available for some, but not all operating systems, e.g. for several Linux flavours, and via Homebrew for OSX. However, don’t panic if your system does not have suitable binary packages available, as the runtime library can be built as an external project as part of the main build.

To build the runtime library as an external project, add the following option to your cmake command:

-DBUILD_ANTLR_RUNTIME:bool=true

If you have the ANTLR4 tool and runtime library installed on your system, but they can’t be located by cmake, try the ANTLR_DIR option:

-DANTLR_DIR:path=/here/is/my/ANTLR4

If you have downloaded the ANTLR4 Java tool and need to specify it explicitly, use the ANTLR_EXECUTABLE option. For example:

-DANTLR_EXECUTABLE:path=/my/downloads/antlr-4.8-complete.jar

Full Example

An examplecmake command using Ninja to build both the command-line and GUI codes, building ANTLR4 as an external project, and locating the ANTLR4 Java tool in the build directory, would look like this:

cmake ../ -G Ninja -DGUI:bool=true -DBUILD_ANTLR_RUNTIME:bool=true -DANTLR_EXECUTABLE:path=./antlr-4.8-complete.jar

Run the Build

Once configured correctly and with no errors, the target binary can be built simply by running make:

make

…or, if you installed it and configured cmake with -G Ninja:

ninja

Configuration Option Reference

The full list of additional cmake configuration options for Dissolve are as follows:

ANTLR_EXECUTABLE

If the ANTLR4 Java tool cannot be found easily by cmake (e.g. it is in a custom location) or you need to download and use a copy local to the build, the ANTLR_EXECUTABLE can be used to specify an absolute path to the jar file.

Example: -DANTLR_EXECUTABLE:path=/path/to/antlr-4.8-complete.jar

Default: not set

ANTLRRUNTIME_DIR

If the pre-installed ANTLR4 C++ runtime library and headers cannot be found easily by cmake (e.g. it is in a custom location) or you need to download and use a copy local to the build, the ANTLRRUNTIME_DIR can be used to specify an absolute path to the installation. The specified folder is expected to contain lib and include directories containing the relevant files.

Example: -DANTLRRUNTIME_DIR:path=/path/to/antlr-runtime/

Default: not set

BUILD_ANTLR_RUNTIME

Requests that the ANTLR4 C++ runtime library be downloaded and built as part of the main build process. If a precompiled package is not available for your particular system, this is the next best option.

Usage: -DBUILD_ANTLR_RUNTIME:bool=true

Default: false

BUILD_ANTLR_ZIPFILE

If building the ANTLR4 C++ runtime as an external project as part of the main build, the default behaviour is to automatically download the source code from http://antlr.org. If a local copy of the source archive is to be used instead, it can be specified with the BUILD_ANTLR_ZIPFILE option in conjunction with BUILD_ANTLR_RUNTIME.

Example: -DBUILD_ANTLR_ZIPFILE:path=/path/to/antlr4-cpp-runtime-4.8-source.zip

Default: not set

BUILD_BENCHMARKS

In addition to the main build, also build the benchmarks located in the benchmark directory. If this option is specified, the Google benchmark library will be downloaded and compiled by cmake.

Usage: -DBUILD_BECHMARKS:bool=true

Default: false

BUILD_SYSTEM_TESTS

In addition to the main build, also build system tests located in the tests/ directory. The system tests run dissolve on a large number of known data sets to confirm that there are no error in those calculations.

Example: -DBUILD_SYSTEM_TESTS:bool=true

Default: false

BUILD_UNIT_TESTS

In addition to the main build, also build unit tests located in the unit/ directory. The unit tests check individual portions of the dissolve code base for problems. These tests are not as comprehensive, but they run much quicker than the system tests and provide more precision as to where a bug is arising.

Example: -DBUILD_UNIT_TESTS:bool=true

Default: false

GUI

Requests that the GUI version of Dissolve be built. This option is mutually exclusive with -DPARALLEL:bool=true. Qt5 libraries and development tools must be present in the path, as well as FTGL.

Usage: -DGUI:bool=true

Default: false

PARALLEL

Requests that the parallel version of Dissolve be built. This option is mutually exclusive with -DGUI:bool=true. A suitable OpenMPI-compatible MPI compiler must be present in the path.

Usage: -DPARALLEL:bool=true

Default: false

MULTI_THREADING

Requests that the multithreaded version of Dissolve be built. Intel thread building blocks (tbb) must be present in the path. By default this option is enabled.

Usage: -DMULTI_THREADING=ON

Default: true