mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 17:43:55 +01:00
167 lines
5.5 KiB
Markdown
167 lines
5.5 KiB
Markdown
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[](https://travis-ci.org/LCPQ/quantum_package)
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[](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
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Set of quantum chemistry programs and libraries.
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(under GNU GENERAL PUBLIC LICENSE v2)
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
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Demo
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====
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[](https://vimeo.com/scemama/quantum_package_demo "Quantum Package Demo")
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[](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/Titanium.png "Convergence of Ti in cc-pv{DTQ}Z")
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# Installation
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## Requirements
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* Fortran compiler (`ifort` and `gfortran` are tested)
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* Python >= 2.6
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* GNU make
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* Bash
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* Blast/Lapack
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* unzip
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* g++ (For ninja)
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## Standard installation
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### 1) Configure
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$ ./configure <config_file> (--production | --development)
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For example you can type `./configure config/gfortran.cfg --production`
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This command has two purposes :
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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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- 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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####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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#### 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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source quantum_package.rc
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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.
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### Optional) Add some modules
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```
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Usage:
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qp_module.py create -n <name> [<children_modules>...]
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qp_module.py download -n <name> [<path_folder>...]
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qp_module.py install <name>...
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qp_module.py list (--installed | --available-local)
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qp_module.py uninstall <name>
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```
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For exemple you can type :
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`qp_module.py install Full_CI`
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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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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 ocaml
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### 5) Testing if all is ok
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cd tests ; bats bats/qp.bats
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# Note on EZFIO.cfg
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##Format specification :
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```
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Required:
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[<provider_name>] The name of the provider in irp.f90 and in the EZFIO lib
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doc:<str> The plain text documentation
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type:<str> A type supported by the OCaml.
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type `ei_handler.py get_supported_type` for a list
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interface:<str> The interface is a list of strings sepeared by "," which can contain :
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- ezfio : to build the EZFIO API
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- provider : to build the corresponding providers
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- ocaml : to build the corresponding bindings in OCaml
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Optional:
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default: <str> The default value,
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needed if 'ocaml' is in interface list.
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! No list is allowed for now !
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size: <str> The size information.
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(by default is one)
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Example : 1; =sum(ao_num); (ao_num,3)
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WARNING : The module and the value are separed by a "." not a "_".
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For example (determinants.n_det)
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ezfio_name: <str> The name in the EZFIO API
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(by default is <provider_name>)
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ezfio_dir: <str> Will be the directory of EZFIO.
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(by default is <module_lower>)
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```
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##Example of EZFIO.cfg:
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```
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[thresh_SCF]
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doc: Threshold on the convergence of the Hartree Fock energy
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type: Threshold
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default: 1.e-10
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interface: provider,ezfio,ocaml
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size: 1
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[energy]
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type: Strictly_negative_float
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doc: Calculated HF energy
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interface: ezfio
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```
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#FAQ
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### Error: ezfio_* is already defined.
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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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#### Fix
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- rm $QP_ROOT/install/EZFIO/config/*
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- ninja
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### Error: Seg Fault (139)
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```
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Segmentation fault (core dumped)
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Program exited with code 139.
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```
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#### Why ?
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It's caused when we call the DGEMM routine of LAPACK.
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##### Fix
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Set `ulimit -s unlimited`, before runing `qp_run`. It seem to fix the problem.
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