diff --git a/COMPILE_RUN.md b/COMPILE_RUN.md new file mode 100644 index 00000000..7e9025b9 --- /dev/null +++ b/COMPILE_RUN.md @@ -0,0 +1,31 @@ +# Compile + +We need to create the file who contain all the tree dependencies for the binaries. It's not a MakeFile, but a Ninja file. (So don't type `make` is hopeless, type `ninja` instead) + +The script to create the dependencies file (aka `build.ninja`) is `create_ninja_build.py`. + +## What utilization of the code will you do? + + * If you only want the binaries (for production workflow) use the flag `--production` in when calling this script. It's quicker + + * Else if you are a developer and you want to be able to only compile one specific module use: `--development` + +## Compilation Flag + +You need to specify all the flag useful for the compilation: like the optimization one, the mkl one .``$QPACKAGE_ROOT/config`` contains ``ifort.cfg`` and ``gfortran.cfg`` files which have the compiler flags that will be used to compile the code. You can edit these files to modify the compiling option. Put the file path when calling `create_ninja_build.py` + +## Example to create the Ninja file + +`create_ninja_build.py --production $QPACKAGE_ROOT/config/ifort.cfg` + +# WARNING + +For now reload this command if you add a `IRP.f90` or `EZFIO.cfg` file or modify the `NEED_CHILDREN_MODULE`! + +## Compile + +Just type `ninja` if you are in `$QPACKAGE_ROOT` (or `ninja -f $QPACKAGE_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min. + +If you have set the `--developement` flag in a specific module you can go in the corresponding IRPF90_temp and run `ninja` to only make the module and submodule binaries. (You can use the `-f` option too) + +Now go in `$QPACKAGE_ROOT/ocaml` and type `make` \ No newline at end of file diff --git a/tests/unit_test/unit_test.py b/tests/unit_test/unit_test.py index 119d7676..25c8a316 100755 --- a/tests/unit_test/unit_test.py +++ b/tests/unit_test/unit_test.py @@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True): ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None) ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174) - ref_energy["vdz"]["HBO"] = Energy(None, -19.119821904) + ref_energy["vdz"]["HBO"] = Energy(None, -19.1198254041) # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # G l o b a l _ v a r i a b l e #