From 68da8654fc954712d4346be4af44832e74acada5 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Mon, 17 Jul 2017 08:53:49 -0500 Subject: [PATCH] Update README.md --- README.md | 36 +++++++++++++----------------------- 1 file changed, 13 insertions(+), 23 deletions(-) diff --git a/README.md b/README.md index b593c54f..831f1e29 100644 --- a/README.md +++ b/README.md @@ -32,27 +32,21 @@ Demo ### 1) Configure - $ ./configure (--production | --development) - -For example you can type `./configure config/gfortran.cfg --production` + $ ./configure + +For example you can type `./configure config/gfortran.cfg` This command has two purposes : - Download and install all the requirements. Installing OCaml and the Core library may take some time (up to 20min on an old machine). - Create the file which contains all the dependencies for the binaries. - It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead) + It's not a Makefile, but a Ninja file (so don't type `make` it's hopeless, type `ninja` instead) -####Compilation Flags (``) +#### Compilation Flags (``) `` is the path to the file which contains all the compilation flags (optimization flags, Lapack libary, etc). There are two example configure files in ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can copy these files to create a new file adapted to your architecture. -#### What utilization of the code will you do? - -* If you only want the binaries (for production workflow) use the flag - `--production`. It compiles faster. -* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create the `build.ninja` in each module. - ### 2) Load environment variables source quantum_package.rc @@ -75,21 +69,13 @@ Usage: ### 3) Compiling the Fortran -Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min. - -If you have set the `--developement` flag you can go in any module directory and run `ninja` to build only this particular module. You can type `ninja all` in a module to compile all the submodules. - - -### 4) Compiling the OCaml - - make -C $QP_ROOT/ocaml +Just type `ninja` if you are in `$QP_ROOT`. The compilation will take approximately 3 min. ### 5) Testing if all is ok cd tests ; ./run_tests.sh - # Note on EZFIO.cfg ##Format specification : @@ -135,19 +121,23 @@ doc: Calculated HF energy interface: ezfio ``` -#FAQ +# FAQ + +### My hartree-Fock segfault ! + +A old version of Lapack have a bug. Just relax your convergence criterium + ### Error: ezfio_* is already defined. #### Why ? -You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/` +You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/` and the all the `EZFIO.cfg`. #### Fix - rm $QP_ROOT/install/EZFIO/config/* - ninja - ### Error: Seg Fault (139)