Update Modules [13 November 2024, 15:43]

hpcugent · Nov 13, 2024 · 7cd628c · 7cd628c
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diff --git a/mkdocs/docs/HPC/only/gent/available_software/data/json_data.json b/mkdocs/docs/HPC/only/gent/available_software/data/json_data.json
diff --git a/mkdocs/docs/HPC/only/gent/available_software/data/json_data_detail.json b/mkdocs/docs/HPC/only/gent/available_software/data/json_data_detail.json
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/AUGUSTUS.md b/mkdocs/docs/HPC/only/gent/available_software/detail/AUGUSTUS.md
@@ -22,6 +22,7 @@ module load AUGUSTUS/3.5.0-foss-2023a
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
 |AUGUSTUS/3.5.0-foss-2023a|x|x|x|x|x|x|x|
+|AUGUSTUS/3.5.0-20240612-foss-2023a|-|x|-|-|-|-|-|
 |AUGUSTUS/3.4.0-foss-2021b|x|x|x|x|-|-|-|
 |AUGUSTUS/3.4.0-foss-2020b|x|x|x|x|-|-|-|
 |AUGUSTUS/3.3.3-intel-2019b|-|x|x|-|-|-|-|

diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/BindCraft.md b/mkdocs/docs/HPC/only/gent/available_software/detail/BindCraft.md
@@ -0,0 +1,24 @@
+---
+hide:
+  - toc
+---
+
+BindCraft
+=========
+
+# Available modules
+
+
+The overview below shows which BindCraft installations are available per HPC-UGent Tier-2 cluster, ordered based on software version (new to old).
+
+To start using BindCraft, load one of these modules using a `module load` command like:
+
+```shell
+module load BindCraft/1.1.0-foss-2023a
+```
+
+*(This data was automatically generated on {{modules_last_updated}})*  
+
+| |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
+| :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|BindCraft/1.1.0-foss-2023a|-|-|-|-|-|x|x|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/Block.md b/mkdocs/docs/HPC/only/gent/available_software/detail/Block.md
@@ -14,12 +14,13 @@ The overview below shows which Block installations are available per HPC-UGent T
 To start using Block, load one of these modules using a `module load` command like:
 
 ```shell
-module load Block/1.5.3-20200525-foss-2022b
+module load Block/1.5.3-20200525-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|Block/1.5.3-20200525-foss-2023a|-|-|-|-|-|x|x|
 |Block/1.5.3-20200525-foss-2022b|x|x|x|x|-|-|-|
 |Block/1.5.3-20200525-foss-2022a|-|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/CPPE.md b/mkdocs/docs/HPC/only/gent/available_software/detail/CPPE.md
@@ -14,12 +14,13 @@ The overview below shows which CPPE installations are available per HPC-UGent Ti
 To start using CPPE, load one of these modules using a `module load` command like:
 
 ```shell
-module load CPPE/0.3.1-GCC-12.2.0
+module load CPPE/0.3.1-GCC-12.3.0
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|CPPE/0.3.1-GCC-12.3.0|-|-|-|-|-|x|x|
 |CPPE/0.3.1-GCC-12.2.0|x|x|x|x|-|-|-|
 |CPPE/0.3.1-GCC-11.3.0|-|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/CUDA.md b/mkdocs/docs/HPC/only/gent/available_software/detail/CUDA.md
@@ -14,13 +14,14 @@ The overview below shows which CUDA installations are available per HPC-UGent Ti
 To start using CUDA, load one of these modules using a `module load` command like:
 
 ```shell
-module load CUDA/12.5.0
+module load CUDA/12.6.0
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|CUDA/12.6.0|-|-|x|-|-|-|-|
 |CUDA/12.5.0|x|-|x|-|x|-|-|
 |CUDA/12.4.0|-|-|-|-|x|-|-|
 |CUDA/12.1.1|x|x|x|x|x|x|x|

diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/Cassiopeia.md b/mkdocs/docs/HPC/only/gent/available_software/detail/Cassiopeia.md
@@ -21,4 +21,4 @@ module load Cassiopeia/2.0.0-foss-2023a
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
-|Cassiopeia/2.0.0-foss-2023a|x|x|x|x|-|x|x|
+|Cassiopeia/2.0.0-foss-2023a|x|x|x|x|x|x|x|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/CheMPS2.md b/mkdocs/docs/HPC/only/gent/available_software/detail/CheMPS2.md
@@ -14,12 +14,13 @@ The overview below shows which CheMPS2 installations are available per HPC-UGent
 To start using CheMPS2, load one of these modules using a `module load` command like:
 
 ```shell
-module load CheMPS2/1.8.12-foss-2022b
+module load CheMPS2/1.8.12-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|CheMPS2/1.8.12-foss-2023a|-|-|-|-|-|x|x|
 |CheMPS2/1.8.12-foss-2022b|x|x|x|x|-|-|-|
 |CheMPS2/1.8.12-foss-2022a|-|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/Dice.md b/mkdocs/docs/HPC/only/gent/available_software/detail/Dice.md
@@ -14,12 +14,13 @@ The overview below shows which Dice installations are available per HPC-UGent Ti
 To start using Dice, load one of these modules using a `module load` command like:
 
 ```shell
-module load Dice/20240101-foss-2022b
+module load Dice/20240702-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|Dice/20240702-foss-2023a|-|-|-|-|-|x|x|
 |Dice/20240101-foss-2022b|x|x|x|x|-|-|-|
 |Dice/20221025-foss-2022a|-|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/Flax.md b/mkdocs/docs/HPC/only/gent/available_software/detail/Flax.md
@@ -22,4 +22,4 @@ module load Flax/0.8.4-gfbf-2023a-CUDA-12.1.1
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
 |Flax/0.8.4-gfbf-2023a-CUDA-12.1.1|x|-|x|-|x|-|-|
-|Flax/0.8.4-gfbf-2023a|-|-|-|-|-|-|x|
+|Flax/0.8.4-gfbf-2023a|-|-|-|-|-|x|x|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/GROMACS.md b/mkdocs/docs/HPC/only/gent/available_software/detail/GROMACS.md
@@ -14,13 +14,14 @@ The overview below shows which GROMACS installations are available per HPC-UGent
 To start using GROMACS, load one of these modules using a `module load` command like:
 
 ```shell
-module load GROMACS/2024.3-foss-2023b-PLUMED-2.9.2
+module load GROMACS/2024.4-foss-2023b-CUDA-12.4.0
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|GROMACS/2024.4-foss-2023b-CUDA-12.4.0|-|-|-|-|x|-|-|
 |GROMACS/2024.3-foss-2023b-PLUMED-2.9.2|-|-|-|-|-|x|x|
 |GROMACS/2024.3-foss-2023b-CUDA-12.4.0|-|-|-|-|x|-|-|
 |GROMACS/2024.3-foss-2023b|-|-|-|-|-|x|x|

diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/Gaussian.md b/mkdocs/docs/HPC/only/gent/available_software/detail/Gaussian.md
@@ -14,13 +14,14 @@ The overview below shows which Gaussian installations are available per HPC-UGen
 To start using Gaussian, load one of these modules using a `module load` command like:
 
 ```shell
-module load Gaussian/g16_C.01-intel-2022a
+module load Gaussian/g16_C.02-NVHPC-24.9
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|Gaussian/g16_C.02-NVHPC-24.9|-|x|x|x|-|x|x|
 |Gaussian/g16_C.01-intel-2022a|x|x|x|x|-|-|-|
 |Gaussian/g16_C.01-intel-2019b|-|x|x|-|-|-|-|
 |Gaussian/g16_C.01-iimpi-2020b|x|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/NECI.md b/mkdocs/docs/HPC/only/gent/available_software/detail/NECI.md
@@ -14,12 +14,13 @@ The overview below shows which NECI installations are available per HPC-UGent Ti
 To start using NECI, load one of these modules using a `module load` command like:
 
 ```shell
-module load NECI/20230620-foss-2022b
+module load NECI/20230620-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|NECI/20230620-foss-2023a|x|x|x|x|-|x|x|
 |NECI/20230620-foss-2022b|x|x|x|x|-|-|-|
 |NECI/20220711-foss-2022a|-|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/NVHPC.md b/mkdocs/docs/HPC/only/gent/available_software/detail/NVHPC.md
@@ -14,11 +14,13 @@ The overview below shows which NVHPC installations are available per HPC-UGent T
 To start using NVHPC, load one of these modules using a `module load` command like:
 
 ```shell
-module load NVHPC/21.2
+module load NVHPC/24.9-CUDA-12.6.0
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|NVHPC/24.9-CUDA-12.6.0|-|-|x|-|-|-|-|
+|NVHPC/24.9|-|x|x|x|-|x|x|
 |NVHPC/21.2|x|-|x|-|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/OpenBLAS.md b/mkdocs/docs/HPC/only/gent/available_software/detail/OpenBLAS.md
@@ -14,13 +14,14 @@ The overview below shows which OpenBLAS installations are available per HPC-UGen
 To start using OpenBLAS, load one of these modules using a `module load` command like:
 
 ```shell
-module load OpenBLAS/0.3.27-GCC-13.3.0
+module load OpenBLAS/0.3.27-GCC-13.3.0-seq-iface64
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|OpenBLAS/0.3.27-GCC-13.3.0-seq-iface64|-|x|x|x|-|x|x|
 |OpenBLAS/0.3.27-GCC-13.3.0|x|x|x|x|-|x|x|
 |OpenBLAS/0.3.24-GCC-13.2.0|x|x|x|x|x|x|x|
 |OpenBLAS/0.3.23-GCC-12.3.0|x|x|x|x|x|x|x|

diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/PyBerny.md b/mkdocs/docs/HPC/only/gent/available_software/detail/PyBerny.md
@@ -14,13 +14,14 @@ The overview below shows which PyBerny installations are available per HPC-UGent
 To start using PyBerny, load one of these modules using a `module load` command like:
 
 ```shell
-module load PyBerny/0.6.3-foss-2022b
+module load PyBerny/0.6.3-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|PyBerny/0.6.3-foss-2023a|-|-|-|-|-|x|x|
 |PyBerny/0.6.3-foss-2022b|x|x|x|x|-|-|-|
 |PyBerny/0.6.3-foss-2022a|-|x|x|x|-|-|-|
 |PyBerny/0.6.2-intel-2020a-Python-3.8.2|-|x|x|-|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/PyCheMPS2.md b/mkdocs/docs/HPC/only/gent/available_software/detail/PyCheMPS2.md
@@ -14,12 +14,13 @@ The overview below shows which PyCheMPS2 installations are available per HPC-UGe
 To start using PyCheMPS2, load one of these modules using a `module load` command like:
 
 ```shell
-module load PyCheMPS2/1.8.12-foss-2022b
+module load PyCheMPS2/1.8.12-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|PyCheMPS2/1.8.12-foss-2023a|-|-|-|-|-|x|x|
 |PyCheMPS2/1.8.12-foss-2022b|x|x|x|x|-|-|-|
 |PyCheMPS2/1.8.12-foss-2022a|-|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/PyRosetta.md b/mkdocs/docs/HPC/only/gent/available_software/detail/PyRosetta.md
@@ -0,0 +1,24 @@
+---
+hide:
+  - toc
+---
+
+PyRosetta
+=========
+
+# Available modules
+
+
+The overview below shows which PyRosetta installations are available per HPC-UGent Tier-2 cluster, ordered based on software version (new to old).
+
+To start using PyRosetta, load one of these modules using a `module load` command like:
+
+```shell
+module load PyRosetta/4.release-387-gompi-2023a
+```
+
+*(This data was automatically generated on {{modules_last_updated}})*  
+
+| |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
+| :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|PyRosetta/4.release-387-gompi-2023a|-|x|x|x|-|x|x|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/PySCF.md b/mkdocs/docs/HPC/only/gent/available_software/detail/PySCF.md
@@ -14,13 +14,14 @@ The overview below shows which PySCF installations are available per HPC-UGent T
 To start using PySCF, load one of these modules using a `module load` command like:
 
 ```shell
-module load PySCF/2.4.0-foss-2022b
+module load PySCF/2.7.0-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|PySCF/2.7.0-foss-2023a|-|-|-|-|-|x|x|
 |PySCF/2.4.0-foss-2022b|x|x|x|x|-|-|-|
 |PySCF/2.1.1-foss-2022a|-|x|x|x|-|-|-|
 |PySCF/1.7.6-gomkl-2021a|x|x|x|x|-|-|-|

diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/TSEBRA.md b/mkdocs/docs/HPC/only/gent/available_software/detail/TSEBRA.md
@@ -0,0 +1,24 @@
+---
+hide:
+  - toc
+---
+
+TSEBRA
+======
+
+# Available modules
+
+
+The overview below shows which TSEBRA installations are available per HPC-UGent Tier-2 cluster, ordered based on software version (new to old).
+
+To start using TSEBRA, load one of these modules using a `module load` command like:
+
+```shell
+module load TSEBRA/1.1.2.5-gfbf-2023a
+```
+
+*(This data was automatically generated on {{modules_last_updated}})*  
+
+| |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
+| :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|TSEBRA/1.1.2.5-gfbf-2023a|-|x|-|-|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/XCFun.md b/mkdocs/docs/HPC/only/gent/available_software/detail/XCFun.md
@@ -14,13 +14,14 @@ The overview below shows which XCFun installations are available per HPC-UGent T
 To start using XCFun, load one of these modules using a `module load` command like:
 
 ```shell
-module load XCFun/2.1.1-GCCcore-12.2.0
+module load XCFun/2.1.1-GCCcore-12.3.0
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|XCFun/2.1.1-GCCcore-12.3.0|-|-|-|-|-|x|x|
 |XCFun/2.1.1-GCCcore-12.2.0|x|x|x|x|-|-|-|
 |XCFun/2.1.1-GCCcore-11.3.0|-|x|x|x|-|-|-|
 |XCFun/2.1.1-GCCcore-10.3.0|x|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/compleasm.md b/mkdocs/docs/HPC/only/gent/available_software/detail/compleasm.md
@@ -0,0 +1,24 @@
+---
+hide:
+  - toc
+---
+
+compleasm
+=========
+
+# Available modules
+
+
+The overview below shows which compleasm installations are available per HPC-UGent Tier-2 cluster, ordered based on software version (new to old).
+
+To start using compleasm, load one of these modules using a `module load` command like:
+
+```shell
+module load compleasm/0.2.6-foss-2023a
+```
+
+*(This data was automatically generated on {{modules_last_updated}})*  
+
+| |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
+| :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|compleasm/0.2.6-foss-2023a|-|x|-|-|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/dm-haiku.md b/mkdocs/docs/HPC/only/gent/available_software/detail/dm-haiku.md
@@ -14,13 +14,14 @@ The overview below shows which dm-haiku installations are available per HPC-UGen
 To start using dm-haiku, load one of these modules using a `module load` command like:
 
 ```shell
-module load dm-haiku/0.0.12-foss-2023a-CUDA-12.1.1
+module load dm-haiku/0.0.13-foss-2023a
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|dm-haiku/0.0.13-foss-2023a|-|x|x|x|-|x|x|
 |dm-haiku/0.0.12-foss-2023a-CUDA-12.1.1|x|-|x|-|x|-|-|
 |dm-haiku/0.0.12-foss-2023a|x|x|x|x|-|x|x|
 |dm-haiku/0.0.9-foss-2022a-CUDA-11.7.0|-|-|x|-|-|-|-|

diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/hatch-jupyter-builder.md b/mkdocs/docs/HPC/only/gent/available_software/detail/hatch-jupyter-builder.md
@@ -22,4 +22,4 @@ module load hatch-jupyter-builder/0.9.1-GCCcore-13.2.0
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
 |hatch-jupyter-builder/0.9.1-GCCcore-13.2.0|x|x|x|x|-|x|x|
-|hatch-jupyter-builder/0.9.1-GCCcore-12.3.0|x|x|x|x|-|x|x|
+|hatch-jupyter-builder/0.9.1-GCCcore-12.3.0|x|x|x|x|x|x|x|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/libcint.md b/mkdocs/docs/HPC/only/gent/available_software/detail/libcint.md
@@ -22,6 +22,7 @@ module load libcint/5.5.0-gfbf-2022b
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
 |libcint/5.5.0-gfbf-2022b|x|x|x|x|-|-|-|
+|libcint/5.4.0-gfbf-2023a|-|-|-|-|-|x|x|
 |libcint/5.1.6-foss-2022a|-|x|x|x|-|-|-|
 |libcint/4.4.0-gomkl-2021a|x|x|x|x|-|-|-|
 |libcint/4.4.0-foss-2021a|x|x|x|x|-|-|-|
diff --git a/mkdocs/docs/HPC/only/gent/available_software/detail/py3Dmol.md b/mkdocs/docs/HPC/only/gent/available_software/detail/py3Dmol.md
@@ -14,11 +14,12 @@ The overview below shows which py3Dmol installations are available per HPC-UGent
 To start using py3Dmol, load one of these modules using a `module load` command like:
 
 ```shell
-module load py3Dmol/2.0.1.post1-GCCcore-11.3.0
+module load py3Dmol/2.1.0-GCCcore-12.3.0
 ```
 
 *(This data was automatically generated on {{modules_last_updated}})*  
 
 | |accelgor|doduo|donphan|gallade|joltik|shinx|skitty|
 | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+|py3Dmol/2.1.0-GCCcore-12.3.0|-|x|x|x|-|x|x|
 |py3Dmol/2.0.1.post1-GCCcore-11.3.0|x|x|x|x|-|-|-|