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Thomas Applencourt 2017-07-17 08:53:49 -05:00 committed by GitHub
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@ -32,27 +32,21 @@ Demo
### 1) Configure
$ ./configure <config_file> (--production | --development)
$ ./configure <config_file>
For example you can type `./configure config/gfortran.cfg --production`
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 (`<config_file>`)
#### Compilation Flags (`<config_file>`)
`<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 ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can copy these files to create a new file adapted to your architecture.
#### What utilization of the code will you do?
* If you only want the binaries (for production workflow) use the flag
`--production`. It compiles faster.
* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create the `build.ninja` in each module.
### 2) Load environment variables
source quantum_package.rc
@ -75,21 +69,13 @@ Usage:
### 3) Compiling the Fortran
Just type `ninja` if you are in `$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 :
@ -135,20 +121,24 @@ 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)
```