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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-07 00:25:57 +02:00
qp2/man/qp_plugins.1
Anthony Scemama 8b22e38c9c
Develop (#15)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* Develop (#10)

* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +01:00

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.\" Man page generated from reStructuredText.
.
.TH "QP_PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
qp_plugins \- | Quantum Package >
.
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.\" .rstReportMargin pre:
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. RE
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.sp
This command deals with all external plugins of \fIQuantum Package\fP\&. Plugin
repositories can be downloaded, and the plugins in these repositories
can be installed/uninstalled or created.
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_plugins list [\-i] [\-u] [\-q]
qp_plugins download <url>
qp_plugins install <name>...
qp_plugins uninstall <name>
qp_plugins create \-n <name> [\-r <repo>] [<needed_modules>...]
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B list
List all the available plugins.
.UNINDENT
.INDENT 0.0
.TP
.B \-i, \-\-installed
List all the \fIinstalled\fP plugins.
.UNINDENT
.INDENT 0.0
.TP
.B \-u, \-\-uninstalled
List all the \fIuninstalled\fP plugins.
.UNINDENT
.INDENT 0.0
.TP
.B \-q, \-\-repositories
List all the downloaded repositories.
.UNINDENT
.INDENT 0.0
.TP
.B download <url>
Download an external repository. The URL points to a tar.gz file or a
git repository, for example:
.INDENT 7.0
.IP \(bu 2
\fI\%http://example.com/site/example.tar.gz\fP
.IP \(bu 2
\fI\%git@gitlab.com\fP:user/example_repository
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B install <plugin_name>
Install the plugin \fBplugin_name\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B uninstall <plugin_name>
Uninstall the plugin \fBplugin_name\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B \-n, \-\-name=<plugin_name>
Create a new plugin named \fBplugin_name\fP (in local repository by default).
.UNINDENT
.INDENT 0.0
.TP
.B \-r, \-\-repository=<repo>
Specify in which repository the new plugin will be created.
.UNINDENT
.SH EXAMPLE
.sp
Let us download, install and compile some specific external plugins from
\fI\%https://gitlab.com/eginer/qp_plugins_eginer\fP .
.sp
First, download the git repo associated to these plugins. To do so,
first go to the \fIplugins\fP directory in the \fIQuantum Package\fP and execute:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
This will create in the directory \fIplugins\fP a local copy of
the git repo located at the URL you indicated. Then, go in
\fIqp_plugins_eginer/stable/\fP
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
cd qp_plugins_eginer/stable/
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
In the directory \fIstable\fP, there are many directories which all
correspond to a specific plugin that have been developed by the person
in charge of the repository. All these plugins might use some global
variables and routines contained in the core modules of the \fIQuantum Package\fP\&.
.sp
Now let us install the plugin \fIrsdft_cipsi\fP:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_plugins install rsdft_cipsi
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
This will link this directory to the \fIQuantum Package\fP which means that when the code
will be compiled, this plugin will be compiled to and therefore all the
executables/scripts/input keywords contained in this module will be
available as if there were part of the core of the \fIQuantum Package\fP\&.
.sp
Then, to compile the new plugin, just recompile the \fIQuantum Package\fP as usual by
going at the root of the \fIQuantum Package\fP directory:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
cd $QP_ROOT
ninja
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Finally, if you go back to the plugin directory you just installed, you
should see all the executables/scripts which have been created and which
are now available with the \fIqp_run\fP command.
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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