Doc: Added docs for ORCA version 6.0.0

docs/source/software/applications/ORCA/index.rst

@@ -0,0 +1,21 @@
+.. _orca-index:
+
+ORCA
+========
+
+ORCA is a general-purpose quantum chemistry package featuring a variety of methods
+including semi-empirical, density functional theory, many-body perturbation, coupled cluster,
+and multireference methods. ORCA provides an easy-to-learn input structure and thus high
+accessibility of quantum chemical approaches and workflows. The ORCA program package is
+mainly developed by Frank Neese, the department of molecular theory and spectroscopy at
+the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also
+manages commercial licensing to industry. ORCA is generally freely available for academic use.. [1]_
+
+.. toctree::
+   :caption: Versions
+   :maxdepth: 1
+
+   orca-6.0.0/index
+
+.. [1] Wikipedia contributors. (2024, 31 july). ORCA (quantum chemistry program). In Wikipedia, The Free Encyclopedia.
+      Retrieved November 20, 2024, from https://en.wikipedia.org/wiki/ORCA_(quantum_chemistry_program)

docs/source/software/applications/ORCA/orca-6.0.0/index.rst

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+.. _orca-6.0.0-index:
+
+.. role:: bash(code)
+    :language: bash
+
+ORCA 6.0.0
+=============
+
+Basic Information
+-----------------
+
+- **Implementation Date:** 15/11/2024
+- **Oficcial Website:** https://www.faccts.de/orca/
+- **Apolo Version:** Apolo II and later
+- **Installed on:** :ref:`Apolo II <about_apolo-ii>`
+
+Installation
+-----------------
+
+Tested on (Requirements)
+""""""""""""""""""""""""
+
+- **OS base:**  Rocky Linux (x86_64) :math:`\boldsymbol{\ge}` 8
+- OpenMPI :math:`\boldsymbol{\ge}` 4.1.6
+
+Build process
+""""""""""""""""""""""""
+
+After solving the previously mentioned dependencies, you can proceed with the installation of ORCA.
+
+1. Download the latest version of the software (Source code - tar.gz) (https://orcaforum.kofo.mpg.de/index.phphttps://orcaforum.kofo.mpg.de/index.php).
+To transfer the file to the cluster, use the `scp` command in a Linux environment or the **WinSCP** program on Windows.:
+
+.. note::
+
+    You need to create an account in the forum to download the software.
+    It is not possible to download the file using `wget`, so it needs to be transferred to the cluster.
+
+
+.. code-block:: bash
+
+    cd /path/to/file/of/orca
+    scp ./orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.run [email protected]:/home/your_user/path/destination
+
+2. Extaact the file and move it to the installation directory:
+
+.. code-block:: bash
+
+    cd /path/to/file/of/orca
+    tar -xvf orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.tar.xz
+    sudo sudo mkdir -p /share/apps/orca/6.x.x/gcc-11.2.0_openmpi/
+    sudo mv ./orca_6_0_0_linux_x86-64_avx2_shared_openmpi416/* /share/apps/orca/6.x.x/gcc-11.2.0_openmpi/
+
+
+Module
+------------
+Create and place the needed module file. Create a file with the following content:
+
+.. code-block:: bash
+
+    #%Module1.0#####################################################################
+    ##
+    ## modules orca6.0.0_gcc-11.2.0_openmpi
+    ##
+    ## /share/apps/orca/6.0.0/gcc-11.2.0_openmpi
+    ##
+
+    proc ModulesHelp { } {
+        puts stderr "\t6.0.0gcc-11.2.0_openmpi - sets the Enviroment for ORCA in \
+        \n\tthe share directory /share/apps/modules/orca/6.0.0_gcc-11.2.0_openmpi\n"
+    }
+
+    module-whatis "\n\n\tSets the enviroment for ORCA\
+                \n\tbuilt with gcc-11.2.0\n"
+
+    #for TCL script use only
+    set       topdir     /share/apps/orca/6.0.0/gcc-11.2.0_openmpi
+    set       version    6.0.0
+    set       sys        x86_64-redhat-linux
+
+    conflict orca
+
+    module load intel/2022_oneAPI-update1
+    module load openmpi/5.0.3_gcc-11.2.0
+
+    prepend-path    PATH                    $topdir
+    prepend-path    LD_LIBRARY_PATH         $topdir
+    prepend-path    LD_RUN_PATH             $topdir/lib
+    prepend-path    LIBRARY_PATH            $topdir/lib
+
+
+Testing (Usage)
+------------------
+Here's an example SLURM script to test the installation.
+This script will submit a simple job that runs ORCA with a water molecule input file.
+
+.. literalinclude:: src/water-parallel.inp
+        :language: bash
+        :caption: :download:`water-parallel.inp <src/water-parallel.inp>`
+
+.. literalinclude:: src/slurm.sh
+        :language: bash
+        :caption: :download:`slurm.sh <src/slurm.sh>`
+
+
+Resources
+-----------
+
+- ORCA Documentation. Retrieved from: https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=1
+- ORCA Official Website. Retrieved from: https://www.faccts.de/docs/orca/6.0/manual/
+
+
+Authors
+---------
+
+- Isis Catitza Amaya Arbelaez <[email protected]>

docs/source/software/applications/ORCA/orca-6.0.0/src/slurm.sh

@@ -0,0 +1,18 @@
+#!/bin/bash
+
+#SBATCH --partition=learning                   # Partition
+#SBATCH --nodes=1
+#SBATCH --ntasks=4                            # Number of tasks (processes)
+#SBATCH --time=1:00:00                            # Walltime
+#SBATCH --job-name=test_ORCA                    # Job name
+#SBATCH --output=%x_%j.out                      # Stdout (%x-jobName, %j-jobId)
+#SBATCH --error=%x_%j.err                       # Stderr (%x-jobName, %j-jobId)
+#SBATCH --mail-type=ALL                         # Mail notification
+#SBATCH [email protected]       # User Email
+
+##### ENVIRONMENT CREATION #####
+module load orca
+
+
+##### JOB COMMANDS ####
+$(which orca) ./water-parallel.inp

docs/source/software/applications/ORCA/orca-6.0.0/src/water-parallel.inp

@@ -0,0 +1,10 @@
+! B3LYP def2-SVP  Opt PAL4
+
+# My first ORCA calculation
+
+*xyz 0 1
+O        0.000000000      0.000000000      0.000000000
+H        0.000000000      0.759337000      0.596043000
+H        0.000000000     -0.759337000      0.596043000
+
+*

docs/source/software/applications/index.rst

@@ -60,6 +60,7 @@ and :ref:`Cronos <about_cronos>`) you can review the following entries:
    OpenFOAM/index
    openquake/index
    opensees/index
+   ORCA/index
    ost/index
    pargenes/index
    partitionFinder/index