diff --git a/MPI/orca/README.md b/MPI/orca/README.md new file mode 100644 index 0000000..c9b0f33 --- /dev/null +++ b/MPI/orca/README.md @@ -0,0 +1,79 @@ +# How To Install ORCA + +## Download the proper ORCA version + +Different ORCA version can be downloaded from https://orcaforum.kofo.mpg.de/app.php/dlext/ +To download the software, one must be registered with a PSI account. + +For Linux, two different packages are available: +1. ORCA with dynamically linked serial & parallel binaries linked against OpenMPI vX.Y.Z +2. ORCA with static serial & parallel binaries linked against OpenMPI vX.Y.Z + +For the installation, we will choose the second option: **Static serial & parallel binaries linked against OpenMPI vX.Y.Z**. + +## Steps + +1. Download the required ORCA version packages (static serial & parallel binaries linked against OpenMPI vX.Y.Z) +2. ORCA must be used with a OpenMPI version, therefore, we need to create the proper structure for that module. + * In example, for `orca/5.0.3`, we will use it with `gcc/11.2.0 openmpi/4.1.3_slurm`. + * Therefore, we must create a directory as follows: `mkdir -p /opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/share` +3. Extract the contents of ORCA tar files to the corresponding directory in ` /opt/psi/MPI/orca/$version/openmpi/4.1.3_slurm/gcc/11.2.0` +4. Run the post-installation step + +## Post-Installation step + +1. Add the new version in the variants file, including `openmpi` dependencies: + ```bash + (base) [caubet_m-adm@merlin-l-001 orca]# git diff files/variants.rhel7 + orca/5.0.3 unstable gcc/11.2.0 openmpi/4.1.3_slurm + ``` +2. Update Module files: + ```bash + (base) [caubet_m-adm@merlin-l-001: orca]# ./build 5.0.3 --system=merlin6 --update-modulefiles + orca/5.0.3: with gcc/11.2.0 openmpi/4.1.3_slurm building ... + Loading module: gcc/11.2.0 + Loading module: openmpi/4.1.3_slurm + module load: unstable module has been loaded -- openmpi/4.1.3_slurm + orca/5.0.3: with gcc/11.2.0 openmpi/4.1.3_slurm already exists, not rebuilding ... + orca/5.0.3: installing modulefile '/opt/psi/MPI/modulefiles/gcc/11.2.0/openmpi/4.1.3_slurm/orca/5.0.3' ... + * * * * * + ``` +3. Add `.info` file + ```bash + (base) [caubet_m-adm@merlin-l-001 orca]# cat /opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/.info + ORCA is only allowed to be used for PSI's own internal, non-commercial + scientific activities. + + Each user (employees, contractors, students) must register on the ORCA + website (https://orcaforum.kofo.mpg.de/app.php/portal) with a PSI Email + address. + + For further information, please read: + /opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/bin/EULA_ORCA_2021.pdf + ``` +3. Commit + push: + ```bash + (base) [caubet_m-adm@merlin-l-001 orca]# git add build modulefile variants/variants.merlin6 README.md + (base) [caubet_m-adm@merlin-l-001 orca]# git commit -m "Add ORCA 5.0.3" + [orca d4fddd3] Add ORCA 5.0.3 + 4 files changed, 100 insertions(+) + create mode 100644 MPI/orca/README.md + create mode 100755 MPI/orca/build + create mode 100644 MPI/orca/modulefile + create mode 100644 MPI/orca/variants/variants.merlin6 + + (base) [caubet_m-adm@merlin-l-001 orca]# git push --set-upstream origin orca + Counting objects: 11, done. + Delta compression using up to 88 threads. + Compressing objects: 100% (8/8), done. + Writing objects: 100% (9/9), 2.31 KiB | 0 bytes/s, done. + Total 9 (delta 2), reused 0 (delta 0) + remote: + remote: To create a merge request for orca, visit: + remote: https://gitlab.psi.ch/Pmodules/buildblocks/-/merge_requests/new?merge_request%5Bsource_branch%5D=orca + remote: + To https://gitlab.psi.ch/Pmodules/buildblocks.git + * [new branch] orca -> orca + Branch orca set up to track remote branch orca from origin. + ``` +4. Request merge request from the provided URL diff --git a/MPI/orca/build b/MPI/orca/build new file mode 100755 index 0000000..446a832 --- /dev/null +++ b/MPI/orca/build @@ -0,0 +1,20 @@ +#!/usr/bin/env modbuild + +pbuild::add_to_group 'MPI' + +pbuild::prep() { + : +} + +pbuild::configure() { + : +} + +pbuild::compile() { + : +} + +pbuild::install() { + : +} + diff --git a/MPI/orca/modulefile b/MPI/orca/modulefile new file mode 100644 index 0000000..2164f39 --- /dev/null +++ b/MPI/orca/modulefile @@ -0,0 +1,24 @@ +#%Module1.0 + +module-whatis "ORCA" +module-url "https://www.kofo.mpg.de/en/research/services/orca" +module-license "See $PREFIX/bin/EULA_ORCA_2021.pdf" +module-maintainer "Marc Caubet Serrabou " +module-help " +ORCA is a flexible, efficient and easy-to-use general purpose tool for +quantum chemistry with specific emphasis on spectroscopic properties of +open-shell molecules. It features a wide variety of standard quantum +chemical methods ranging from semiempirical methods to DFT to single- +and multireference correlated ab initio methods. It can also treat +environmental and relativistic effects. + +Due to the user-friendly style, ORCA is considered to be a helpful tool +not only for computational chemists, but also for chemists, physicists +and biologists that are interested in developing the full information +content of their experimental data with help of calculations. +" + +setenv ORCA_PATH $PREFIX/bin + +prepend-path PATH $PREFIX/bin +prepend-path LD_LIBRARY_PATH $PREFIX/bin diff --git a/MPI/orca/variants/variants.merlin6 b/MPI/orca/variants/variants.merlin6 new file mode 100644 index 0000000..348ea84 --- /dev/null +++ b/MPI/orca/variants/variants.merlin6 @@ -0,0 +1 @@ +orca/5.0.3 unstable gcc/11.2.0 openmpi/4.1.3_slurm