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README.md
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README.md
@ -32,27 +32,21 @@ Demo
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### 1) Configure
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### 1) Configure
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$ ./configure <config_file> (--production | --development)
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$ ./configure <config_file>
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For example you can type `./configure config/gfortran.cfg --production`
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For example you can type `./configure config/gfortran.cfg`
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This command has two purposes :
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This command has two purposes :
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- Download and install all the requirements.
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- Download and install all the requirements.
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Installing OCaml and the Core library may take some time (up to 20min on an old machine).
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Installing OCaml and the Core library may take some time (up to 20min on an old machine).
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- Create the file which contains all the dependencies for the binaries.
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- Create the file which contains all the dependencies for the binaries.
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It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
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It's not a Makefile, but a Ninja file (so don't type `make` it's hopeless, type `ninja` instead)
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####Compilation Flags (`<config_file>`)
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#### Compilation Flags (`<config_file>`)
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`<config_file>` is the path to the file which contains all the compilation flags (optimization flags, Lapack libary, etc). There are two example configure files in ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can copy these files to create a new file adapted to your architecture.
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`<config_file>` is the path to the file which contains all the compilation flags (optimization flags, Lapack libary, etc). There are two example configure files in ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can copy these files to create a new file adapted to your architecture.
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#### What utilization of the code will you do?
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* If you only want the binaries (for production workflow) use the flag
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`--production`. It compiles faster.
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* 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.
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### 2) Load environment variables
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### 2) Load environment variables
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source quantum_package.rc
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source quantum_package.rc
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@ -75,21 +69,13 @@ Usage:
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### 3) Compiling the Fortran
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### 3) Compiling the Fortran
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Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min.
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Just type `ninja` if you are in `$QP_ROOT`. The compilation will take approximately 3 min.
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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.
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### 4) Compiling the OCaml
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make -C $QP_ROOT/ocaml
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### 5) Testing if all is ok
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### 5) Testing if all is ok
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cd tests ; ./run_tests.sh
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cd tests ; ./run_tests.sh
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# Note on EZFIO.cfg
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# Note on EZFIO.cfg
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##Format specification :
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##Format specification :
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@ -135,20 +121,24 @@ doc: Calculated HF energy
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interface: ezfio
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interface: ezfio
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```
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```
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#FAQ
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# FAQ
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### My hartree-Fock segfault !
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A old version of Lapack have a bug. Just relax your convergence criterium
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### Error: ezfio_* is already defined.
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### Error: ezfio_* is already defined.
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#### Why ?
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#### Why ?
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You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/`
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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`.
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#### Fix
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#### Fix
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- rm $QP_ROOT/install/EZFIO/config/*
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- rm $QP_ROOT/install/EZFIO/config/*
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- ninja
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- ninja
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### Error: Seg Fault (139)
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### Error: Seg Fault (139)
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```
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```
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