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SOF-7933: update currently available software modules #379

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SOF-7933: update currently available software modules
pranabdas Jun 19, 2026
5a59389
bump gh actions/checkout
pranabdas Jun 19, 2026
ec24e83
chore: minor edit
pranabdas Jun 19, 2026
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6 changes: 3 additions & 3 deletions .github/workflows/build-tests.yml
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -23,7 +23,7 @@ jobs:

steps:
- name: Checkout repository and submodules
uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
with:
fetch-depth: 0
lfs: true
Expand Down Expand Up @@ -89,12 +89,12 @@ jobs:

steps:
- name: Checkout this repository
uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
with:
lfs: true

- name: Checkout actions repository
uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
with:
repository: Exabyte-io/actions
token: ${{ secrets.BOT_GITHUB_TOKEN }}
Expand Down
2 changes: 1 addition & 1 deletion .github/workflows/s3-deploy.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ jobs:
AWS_SECRET_ACCESS_KEY: ${{ secrets.S3_SECRET_KEY }}
steps:
- name: Checkout
uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
with:
fetch-depth: 0
lfs: true
Expand Down
105 changes: 42 additions & 63 deletions lang/en/docs/cli/modules.md
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Expand Up @@ -30,7 +30,7 @@ A list of compiler and library abbreviations can be found in the following tabl
| Intel MPI | impi | Closed-Source implementation of the Message Passing Interface standard from Intel |

For example, Quantum Espresso version 5.2.1 built with GCC 4.8.5 and OpenMPI 1.10.0 would be labeled as
`espresso/5.2.1-g-4.8.5-ompi-1.10.0`.
`espresso/5.2.1-g-4.8.5-ompi-1.10.0`.

Finally, several package names carry additional metadata about their build configuration at the end of the
name string. These abbreviations are specific to the application being built, and a table can be found below which lists
Expand All @@ -56,83 +56,62 @@ Henkelman group's transition state tools.
Several of the older packages on our system adopt a legacy naming convention. It is similar to the above notation,
except that in order to shorten the name, periods in the version numbers were removed. To protect compatibility with
existing user-made scripts, we have preserved this naming convention. For example, the
`espresso/5.2.1-g-4.8.5-ompi-1.10.0` package has a duplicate listing as `espresso/521-g-485-ompi-110`. We plan for
`espresso/5.2.1-g-4.8.5-ompi-1.10.0` package has a duplicate listing as `espresso/521-g-485-ompi-110`. We plan for
these packages to be hidden from the output of the `module avail` command in the future. We discourage the use
of modules with this legacy naming convention in any newly-created job submission scripts. Instead, please use the full,
current naming convention for modules.

## List Available Modules

The command `module avail` provides a complete list of the **modules made available on our platform**. The common stem for the module installation paths is displayed on top of each section listed in the output, whereas the rest of the path name is specified under each listed entry.
The command `module avail` provides a complete list of the
**modules made available on our platform**. The common stem for the module
installation paths is displayed on top of each section listed in the output,
whereas the rest of the path name is specified under each listed entry.

We have reproduced the output of this command below listing all currently available modules, for reference purposes. The reader is referred to the [software directory overview]({{ reference_url }}/software-directory/overview/) for an introduction to the codes, libraries and software packages listed here.
We have reproduced the output of this command below listing all currently
available modules, for reference purposes. The reader is referred to the
[software directory overview]({{ reference_url }}/software-directory/overview/)
for an introduction to the codes, libraries and software packages listed here.

```text
---------------------------------------------------------------------------- /export/compute/modulefiles/system -----------------------------------------------------------------------------
emacs/24.5

------------------------------------------------------------------------- /export/compute/modulefiles/applications --------------------------------------------------------------------------
cp2k/4.1-i-14.0.3.174-impi-5.0.2.044 gromacs/2021.5-g-11.2.0-ompi-4.1.1-openblas-0.3.18-gms vasp/5.3.5-g-4.8.5-ompi-1.10.0
cp2k/41-i-174-impi-044 gromacs/2021.5-g-11.2.0-ompi-4.1.1-openblas-0.3.18-md vasp/5.3.5-g-4.8.5-ompi-1.10.0-nc
espresso/521-g-485-ompi-110 gromacs/2021.5-g-11.2.0-ompi-4.1.1-openblas-0.3.18-ms vasp/5.3.5-g-4.8.5-ompi-1.10.0-vtst
espresso/5.2.1-g-4.8.5-ompi-1.10.0 gromacs/20215-g-11-ompi-411-openblas-0318-gms vasp/535-g-485-ompi-110-nc
espresso/5.2.1-i-14.0.3.174-impi-5.0.2.044 gromacs/20215-g-11-ompi-411-openblas-0318-md vasp/535-g-485-ompi-110-vtst
espresso/521-i-174-impi-044 gromacs/20215-g-11-ompi-411-openblas-0318-ms vasp/5.3.5-i-14.0.3.174-impi-5.0.2.044
espresso/540-g-485-ompi-110 gromacs/5.1.4-g-4.8.5-ompi-1.10.0-md vasp/5.3.5-i-14.0.3.174-impi-5.0.2.044-nc
espresso/5.4.0-g-4.8.5-ompi-1.10.0 gromacs/5.1.4-g-4.8.5-ompi-1.10.0-ms vasp/5.3.5-i-14.0.3.174-impi-5.0.2.044-vtst
espresso/5.4.0-i-14.0.3.174-impi-5.0.2.044 gromacs/514-g-485-ompi-110-md vasp/535-i-174-impi-044(default)
espresso/540-i-174-impi-044(default) gromacs/514-g-485-ompi-110-ms vasp/535-i-174-impi-044-nc
espresso/600-g-485-ompi-110 gromacs/5.1.4-i-14.0.3.174-impi-5.0.2.044-md vasp/535-i-174-impi-044-vtst
espresso/6.0.0-g-4.8.5-ompi-1.10.0 gromacs/5.1.4-i-14.0.3.174-impi-5.0.2.044-ms vasp/5.4.4-i-14.0.3.174-impi-5.0.2.044
espresso/6.0.0-i-14.0.3.174-impi-5.0.2.044 gromacs/514-i-174-impi-044-md vasp/5.4.4-i-14.0.3.174-impi-5.0.2.044-gamma
espresso/600-i-174-impi-044 gromacs/514-i-174-impi-044-ms vasp/5.4.4-i-14.0.3.174-impi-5.0.2.044-gpu
espresso/63-g-485-ompi-110 lammps/1116-g-485-ompi-110 vasp/5.4.4-i-14.0.3.174-impi-5.0.2.044-nc
espresso/6.3-g-4.8.5-ompi-1.10.0 lammps/1116-i-174-impi-044 vasp/5.4.4-i-14.0.3.174-impi-5.0.2.044-vtst
espresso/6.3-i-14.0.3.174-impi-5.0.2.044 lammps/1218-i-174-impi-044 vasp/5.4.4-i-14.0.3.174-impi-5.0.2.044-vtst-gamma
espresso/63-i-174-impi-044 lammps/12Dec2018-i-14.0.3.174-impi-5.0.2.044 vasp/5.4.4-i-14.0.3.174-impi-5.0.2.044-vtst-nc
espresso/6.4.1-g-11.2.0-ompi-4.1.1 lammps/2022.01.07-g-11.2.0-ompi-4.1.1-cuda-11.5 vasp/544-i-174-impi-044
espresso/641-g-1120-ompi-411 lammps/5Nov16-g-4.8.5-ompi-1.10.0 vasp/544-i-174-impi-044-gamma
espresso/6.5.0-g-11.2.0-ompi-4.1.1 lammps/5Nov16-i-14.0.3.174-impi-5.0.2.044 vasp/544-i-174-impi-044-gpu
espresso/650-g-1120-ompi-411 lammps/7Jan2022-g-1120-ompi-411-cuda-115 vasp/544-i-174-impi-044-nc
espresso/6.6.0-g-11.2.0-ompi-4.1.1 nwchem/6.6-i-14.0.3.174-impi-5.0.2.044 vasp/544-i-174-impi-044-vtst
espresso/660-g-1120-ompi-411 nwchem/66-i-174-impi-044 vasp/544-i-174-impi-044-vtst-gamma
espresso/6.7.0-g-11.2.0-ompi-4.1.1 nwchem/702-g-485-ompi-110 vasp/544-i-174-impi-044-vtst-nc
espresso/670-g-1120-ompi-411 nwchem/7.0.2-g-4.8.5-ompi-1.10.0 vesta/3.3.8
espresso/6.8.0-g-11.2.0-ompi-4.1.1 nwchem/7.0.2-i-14.0.3.174-impi-5.0.2.044 vmd/1.9.3
espresso/680-g-1120-ompi-411 nwchem/702-i-174-impi-044 vnl-atk/2016.2
gromacs/2018.2-i-14.0.3.174-impi-5.0.2.044-gms p4vasp/0.3.30 wien2k/17.1-i-14.0.3.174-impi-5.0.2.044
gromacs/20182-i-174-impi-044-gms sisso/sisso-1.0-g-11.2.0-ompi-4.1.1-openblas-0.3.18 wien2k/171-i-174-impi-044(default)
gromacs/2018.3-i-14.0.3.174-impi-5.0.2.044-gms turbomole/v7.0 xcrysden/1.5.60
gromacs/20183-i-174-impi-044-gms vasp/535-g-485-ompi-110

--------------------------------------------------------------------------- /export/compute/modulefiles/compilers ---------------------------------------------------------------------------
gcc/11.2.0(default) gcc/5.4.0 intel/14.0.3.174 intel/i-174(default)

--------------------------------------------------------------------------- /export/compute/modulefiles/libraries ---------------------------------------------------------------------------
cuda/11.5(default) mkl/i-11.1.3.174 mpi/impi-044(default) mpi/ompi-110 mpi/ompi-4.1.1 openblas/0.3.18-g-11.2.0
cuda/9.2 mkl/i-174(default) mpi/impi-5.0.2.044 mpi/ompi-1.10 openblas/0.2.18-g-5.4.0 openblas/218-g-540

--------------------------------------------------------------------------- /export/compute/modulefiles/languages ---------------------------------------------------------------------------
python/2.7.5 python/3.6.12 python/3.7.9 python/3.8.6(default) python/3.9.1 python/anaconda3-5.2.0
mat3ra@master-production-20250821-cluster-001:~$ module avail
--------------------------- /export/compute/modulefiles/applications ---------------------------
deepmd/3.1.2-cpu espresso/7.5-host-intel-2023.1-libxc-7.0 nwchem/7.0.2-gnu
espresso/6.3-gnu lammps/2025.07.22.2-gnu vasp/5.4.4-gnu
espresso/7.5-cuda-12.8 lammps/2025.07.22.2-intel-2023.1
espresso/7.5-gnu lammps/2025.07.22.2-intel-2023.1-cuda-12.8

---------------------------- /export/compute/modulefiles/libraries -----------------------------
cuda/12.4-cudnn-9.6 intel/oneapi-2023.1.0 mpi/ompi-4.1.1 nvhpc/25.3-cuda-12.8

---------------------------- /export/compute/modulefiles/compilers -----------------------------
gcc/11.2.0

---------------------------- /export/compute/modulefiles/languages -----------------------------
python/3.10.13

Key:
modulepath default-version
```

Through the `module avail` command, the user can also **search** for available modules, by partially inserting the module's name. This functionality is demonstrated in the example below.

```bash
[steve@login.mat3ra.com:~]$ module avail espresso
------------------------------------------------------------------------- /export/compute/modulefiles/applications --------------------------------------------------------------------------
espresso/521-g-485-ompi-110 espresso/540-i-174-impi-044(default) espresso/6.3-i-14.0.3.174-impi-5.0.2.044 espresso/660-g-1120-ompi-411
espresso/5.2.1-g-4.8.5-ompi-1.10.0 espresso/600-g-485-ompi-110 espresso/63-i-174-impi-044 espresso/6.7.0-g-11.2.0-ompi-4.1.1
espresso/5.2.1-i-14.0.3.174-impi-5.0.2.044 espresso/6.0.0-g-4.8.5-ompi-1.10.0 espresso/6.4.1-g-11.2.0-ompi-4.1.1 espresso/670-g-1120-ompi-411
espresso/521-i-174-impi-044 espresso/6.0.0-i-14.0.3.174-impi-5.0.2.044 espresso/641-g-1120-ompi-411 espresso/6.8.0-g-11.2.0-ompi-4.1.1
espresso/540-g-485-ompi-110 espresso/600-i-174-impi-044 espresso/6.5.0-g-11.2.0-ompi-4.1.1 espresso/680-g-1120-ompi-411
espresso/5.4.0-g-4.8.5-ompi-1.10.0 espresso/63-g-485-ompi-110 espresso/650-g-1120-ompi-411
espresso/5.4.0-i-14.0.3.174-impi-5.0.2.044 espresso/6.3-g-4.8.5-ompi-1.10.0 espresso/6.6.0-g-11.2.0-ompi-4.1.1
Through the `module avail` command, the user can also **search** for available
modules, by partially inserting the module's name. This functionality is
demonstrated in the example below.

```text
[mat3ra@master-production-20250821-cluster-001:~]$ module avail espresso
--------------------------- /export/compute/modulefiles/applications ---------------------------
espresso/6.3-gnu espresso/7.5-gnu
espresso/7.5-cuda-12.8 espresso/7.5-host-intel-2023.1-libxc-7.0

Key:
modulepath default-version
```

## Actions

See the [module actions documentation](actions/modules-actions.md) for more information on listing, loading, and resetting software modules.
See the [module actions documentation](actions/modules-actions.md) for more
information on listing, loading, and resetting software modules.


## Links
Expand Down