This page describes the setup.py script and its options.
The setup script is a python script located in the eT base directory. It requires at least Python 3.5 and uses the argparse module to parse command line arguments. The arguments are then passed on to CMake which takes care of the configuration of eT. All the options sent to CMake via the setup script can be passed directly to CMake, but this is usually a lot more painful.
If you think the default values are good for you, you can run the script with:
./setup.py
This will generate a directory called build that should contain your Makefile.
You can then go to this directory and compile using make.
make -j4
The -j4 option enables parallel compilation with four threads and can really speed things up.
For a list of arguments and a short description of each, as well as defaults, use:
./setup.py --help
This is a list of the arguments accepted by setup.py.
Most of them come in two versions,
a long and a short.
The long form starts with two dashes,
while the shorthand begins with one dash.
For example,
--libint-lib and -ll are equivalent.
build_dir
This is the only positional argument,
so it can be placed anywhere,
except after an option that expects a string argument
like -extra-F-flags.
The argument shall be a string with the directory you want to compile eT in.
Note that it is not necessary to put you build directory in the eT directory.
For example, ./setup.py ~/progs/eT,
will create the directory ~/progs/eT,
assuming you has access,
and place the build files there.
Default: build
These are arguments to specify how you want to compile eT.
-h, --help
As mentioned above,
this option will not run the script,
but simply list the available options for setup.py.
This is a built-in argparse option.
-clean, --clean-dir
This option will make setup.py delete your
build directory if it exists before calling CMake.
Very handy when you want to force a clean compilation.
Default: False
-cleanC, --clean-CMake
Similar to the above,
but will only delete CMakeCache.txt,
if it exists,
forcing a recompilation.
Default: False
-lc, --libcint-lib
Specifies a path where CMake should look for libcint
and will override the LIBCINT_ROOT environment variable.
-ll, --libint-lib
Specifies a path where CMake should look for Libint
and will override the LIBINT2_ROOT environment variable.
-lcp, --cpint-lib
Specifies a path where CMake should look for Cpint
and will override the CPINT_ROOT environment variable.
-int-lib, --integral-library
Specifies which integral library should be default.
Options: libcint, libint, cpint,
Default: libcint
-oei-lib, --oei-library
Overrides which integral library should be used for one electron integrals.
If not specified the library specified in the --integral-library option will be used.
Options: libcint, libint, cpint
-eri-lib, --eri-library
Overrides which integral library should be used for electron repulsion integrals.
If not specified the library specified in the --integral-library option will be used.
Options: libcint, libint, cpint
-FC, Fortran-compiler
Exactly what it says on the label. Specifies which Fortran compiler CMake should look for.
-CXX, CXX-compiler
Specifies which C++ compiler CMake should look for.
-CC, C-compiler
Specifies which C compiler CMake should look for.
--int64
Enables 64-bit integers.
Note that MKL or another 64-bit implementation of BLAS/LAPACK
is required for this option.
In particular, OpenBLAS and SYSTEM_NATIVE are only available for 32-bit integers.
If you are using one of these,
use the --int32 option.
Excludes: --int32,
Default: True
--int32
Enables 32-bit integers.
Excludes: --int64,
Default: False
--omp
Enable OpenMP multithreading.
Excludes: --no-omp,
Default: True
--no-omp
Enable OpenMP multithreading.
Excludes: --omp,
Default: True
--blas-type
Specifies the search order for the math BLAS/LAPACK library.
CMake will search based on the MATH_ROOT environment varaible.
Default with --int64: MKL ACML SYSTEM_NATIVE ATLAS,
Default with --int32: MKL SYSTEM_NATIVE OPENBLAS ATLAS ESSL ACML
--pcm
Enables compiling eT with linking to PCMSolver.
PCMSolver will be searched for based on the environment variable PCMSolver_ROOT.
Default: False
These arguments are passed more or less directly to CMake or the compiler. Because flags are also specified beginning with -, it is necessary to pass these arguments explicitly as strings starting with a white space. For example, if you want to compile with CMake ninja, you would use:
./setup.py --extra-cmake-flags " -GNinja"
Several flags can be specified in the string.
-cmake-flags, --extra-cmake-flags
Extra flags sent to CMake.
-F-flags, --extra-F-flags
Extra compile flags set for the Fortran compiler.
-CXX-flags, --extra-CXX-flags
Extra compile flags set for the C++ compiler.
-linker-flags, --extra-linker-flags
Extra flags set for the compiler during linking.
These are arguments mostly meant for developers, and should not be used for production code.
-rcheck, --runtime-checks
Enables runtime checks, making the compiler put in checks for various memory errors at runtime.
-fbatch, --forced-batching
Forces eT to always batch with random batch sizes in routines implemented with memory batching. Useful for catching errors.
-inan, --initialize-nan
All real/complex memory allocated using mem%alloc is initialized to NaN
values, which makes uninitialized memory bugs much easier to detect.