mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
167 lines
5.5 KiB
Markdown
167 lines
5.5 KiB
Markdown
|
|
[](https://travis-ci.org/LCPQ/quantum_package)
|
|
[](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
|
|
|
|
Set of quantum chemistry programs and libraries.
|
|
(under GNU GENERAL PUBLIC LICENSE v2)
|
|
|
|
For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki), or below for the installation instructions.
|
|
|
|
|
|
|
|
Demo
|
|
====
|
|
|
|
[](https://vimeo.com/scemama/quantum_package_demo "Quantum Package Demo")
|
|
|
|
[](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/Titanium.png "Convergence of Ti in cc-pv{DTQ}Z")
|
|
|
|
# Installation
|
|
|
|
|
|
## Requirements
|
|
* Fortran compiler (`ifort` and `gfortran` are tested)
|
|
* Python >= 2.6
|
|
* GNU make
|
|
* Bash
|
|
* Blas/Lapack
|
|
* unzip
|
|
* g++ (For ninja)
|
|
|
|
## Standard installation
|
|
|
|
### 1) Configure
|
|
|
|
$ ./configure <config_file> (--production | --development)
|
|
|
|
For example you can type `./configure config/gfortran.cfg --production`
|
|
|
|
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)
|
|
|
|
####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 ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can copy these files to create a new file adapted to your architecture.
|
|
|
|
#### What utilization of the code will you do?
|
|
|
|
* If you only want the binaries (for production workflow) use the flag
|
|
`--production`. It compiles faster.
|
|
* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create the `build.ninja` in each module.
|
|
|
|
### 2) Load environment variables
|
|
|
|
source quantum_package.rc
|
|
|
|
This file contains all the environment variables needed by the quantum package both to compile and run. This should also be done before running calculations.
|
|
|
|
### Optional) Add some modules
|
|
|
|
```
|
|
Usage:
|
|
qp_module.py create -n <name> [<children_modules>...]
|
|
qp_module.py download -n <name> [<path_folder>...]
|
|
qp_module.py install <name>...
|
|
qp_module.py list (--installed | --available-local)
|
|
qp_module.py uninstall <name>
|
|
```
|
|
|
|
For exemple you can type :
|
|
`qp_module.py install Full_CI`
|
|
|
|
### 3) Compiling the Fortran
|
|
|
|
Just type `ninja` if you are in `$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 $QP_ROOT/ocaml
|
|
|
|
### 5) Testing if all is ok
|
|
|
|
cd tests ; ./run_tests.sh
|
|
|
|
|
|
|
|
# Note on EZFIO.cfg
|
|
|
|
##Format specification :
|
|
|
|
```
|
|
Required:
|
|
[<provider_name>] The name of the provider in irp.f90 and in the EZFIO lib
|
|
doc:<str> The plain text documentation
|
|
type:<str> A type supported by the OCaml.
|
|
type `ei_handler.py get_supported_type` for a list
|
|
interface:<str> The interface is a list of strings sepeared by "," which can contain :
|
|
- ezfio : to build the EZFIO API
|
|
- provider : to build the corresponding providers
|
|
- ocaml : to build the corresponding bindings in OCaml
|
|
Optional:
|
|
default: <str> The default value,
|
|
needed if 'ocaml' is in interface list.
|
|
! No list is allowed for now !
|
|
size: <str> The size information.
|
|
(by default is one)
|
|
Example : 1; =sum(ao_num); (ao_num,3)
|
|
WARNING : The module and the value are separed by a "." not a "_".
|
|
For example (determinants.n_det)
|
|
ezfio_name: <str> The name in the EZFIO API
|
|
(by default is <provider_name>)
|
|
ezfio_dir: <str> Will be the directory of EZFIO.
|
|
(by default is <module_lower>)
|
|
```
|
|
|
|
##Example of EZFIO.cfg:
|
|
|
|
```
|
|
[thresh_SCF]
|
|
doc: Threshold on the convergence of the Hartree Fock energy
|
|
type: Threshold
|
|
default: 1.e-10
|
|
interface: provider,ezfio,ocaml
|
|
size: 1
|
|
|
|
[energy]
|
|
type: Strictly_negative_float
|
|
doc: Calculated HF energy
|
|
interface: ezfio
|
|
```
|
|
|
|
#FAQ
|
|
|
|
### Error: ezfio_* is already defined.
|
|
|
|
#### Why ?
|
|
|
|
You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/`
|
|
|
|
#### Fix
|
|
|
|
- rm $QP_ROOT/install/EZFIO/config/*
|
|
- ninja
|
|
|
|
|
|
### Error: Seg Fault (139)
|
|
|
|
```
|
|
Segmentation fault (core dumped)
|
|
Program exited with code 139.
|
|
```
|
|
|
|
#### Why ?
|
|
|
|
It's caused when we call the DGEMM routine of LAPACK.
|
|
|
|
##### Fix
|
|
|
|
Set `ulimit -s unlimited`, before runing `qp_run`. It seems to fix the problem.
|
|
|