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cluster:73 [2021/10/15 14:10]
hmeij07 [Miniconda2] 		cluster:73 [2021/11/04 12:07]
hmeij07 [EasyBuild]
Line 18: Line 18:
 on either cottontail2 or node n33 located at /share/apps/CENTOS6 \\ on either cottontail2 or node n33 located at /share/apps/CENTOS6 \\
 Some compilations require 7.x and are in /share/apps/CENTOS7 \\ Some compilations require 7.x and are in /share/apps/CENTOS7 \\
 +
 +====== EasyBuild ======
 +
 +EasyBuild is a software build and installation framework that allows you to manage (scientific) software on High Performance Computing (HPC) systems in an efficient way.
 +
 +  * supports 2469 different software packages (incl. toolchains, bundles)
 +  * local page with lots of details  **[[cluster:209|EasyBuild]]**
 +
 +Easybuild uses ''environment-modules'' to control the environment. Load the module of interest and all dependencies will be taken care of. See below.
 +
 +**Installed modules** and their dependencies
 +
 +  * astropy/4.2.1-fosscuda-2020b
 +    * https://dokuwiki.wesleyan.edu/doku.php?id=cluster:209#astropy
 +  * emcee/2.2.1-foss-2019a
 +    * https://dokuwiki.wesleyan.edu/doku.php?id=cluster:209#emcee
 +
 +To use module, discover the modules and load desired module. On ''greentail52'' (debugging) or in submit scripts on queue: exx96 (mwgpu and amber128 nodes do not work)
 +
 +<code>
 +
 +# discover all modules
 +module use /sanscratch/CENTOS7/easybuild/4.4.2/modules/all
 +
 +# view availability
 +module avail
 +
 +# load
 +module load module_name
 +
 +# list modules loaded
 +module list
 +
 +# check, start app, import package (by full module name)
 +# note that these modules use different python versions
 +which python
 +
 +# unload all modules
 +module purge
 +
 +</code>
  
 ====== Hoomd ====== ====== Hoomd ======
Line 25: Line 66:
   * https://hoomd-blue.readthedocs.io/en/latest/index.html   * https://hoomd-blue.readthedocs.io/en/latest/index.html
   * requires both minconda3 (centos7) **and** cuda-10.2 (so queue exx96 only)   * requires both minconda3 (centos7) **and** cuda-10.2 (so queue exx96 only)
 +  * python3.x included
   * starrlab   * starrlab
  
Line 390: Line 432:
 numpy                     1.19.5                   pypi_0    pypi numpy                     1.19.5                   pypi_0    pypi
 time                      1.8                  h516909a_0    conda-forge time                      1.8                  h516909a_0    conda-forge
 +  astropy            conda-forge/linux-64::astropy-3.2.3-py38h516909a_0
 +  attrs              conda-forge/noarch::attrs-21.2.0-pyhd8ed1ab_0
 +  click              conda-forge/linux-64::click-8.0.3-py38h578d9bd_0
 +  coverage           pkgs/main/linux-64::coverage-5.5-py38h27cfd23_2
 +  hypothesis         conda-forge/noarch::hypothesis-6.23.4-pyhd8ed1ab_0
 +  iniconfig          conda-forge/noarch::iniconfig-1.1.1-pyh9f0ad1d_0
 +  more-itertools     conda-forge/noarch::more-itertools-8.10.0-pyhd8ed1ab_0
 +  packaging          conda-forge/noarch::packaging-21.0-pyhd8ed1ab_0
 +  pluggy             conda-forge/linux-64::pluggy-1.0.0-py38h578d9bd_1
 +  psutil             pkgs/main/linux-64::psutil-5.8.0-py38h27cfd23_1
 +  py                 conda-forge/noarch::py-1.10.0-pyhd3deb0d_0
 +  pyparsing          conda-forge/noarch::pyparsing-2.4.7-pyh9f0ad1d_0
 +  pytest             conda-forge/linux-64::pytest-6.2.5-py38h578d9bd_0
 +  pytest-arraydiff   conda-forge/noarch::pytest-arraydiff-0.3-py_0
 +  pytest-astropy     conda-forge/noarch::pytest-astropy-0.9.0-pyhd8ed1ab_0
 +  pytest-astropy-he~ conda-forge/noarch::pytest-astropy-header-0.1.2-py_0
 +  pytest-cov         conda-forge/noarch::pytest-cov-3.0.0-pyhd8ed1ab_0
 +  pytest-doctestplus conda-forge/noarch::pytest-doctestplus-0.11.0-pyhd8ed1ab_0
 +  pytest-filter-sub~ conda-forge/noarch::pytest-filter-subpackage-0.1.1-py_0
 +  pytest-mock        conda-forge/noarch::pytest-mock-3.6.1-pyhd8ed1ab_0
 +  pytest-openfiles   conda-forge/noarch::pytest-openfiles-0.5.0-py_0
 +  pytest-remotedata  conda-forge/noarch::pytest-remotedata-0.3.2-pyh9f0ad1d_0
 +  sortedcontainers   conda-forge/noarch::sortedcontainers-2.4.0-pyhd8ed1ab_0
 +  toml               conda-forge/noarch::toml-0.10.2-pyhd8ed1ab_0
 +
 </code> </code>
  
Line 520: Line 587:
  
   * Production version is installed in /share/apps/CENTOS7/intel/openapi (via **n78**)   * Production version is installed in /share/apps/CENTOS7/intel/openapi (via **n78**)
-  * source /share/apps/CENTOS/intel/oneapi/setvars.sh+  * source /share/apps/CENTOS7/intel/oneapi/setvars.sh
  
 <code> <code>
Line 542: Line 609:
 </code> </code>
  
-  * Test version is installed on local disk on host **greentail52**+  * __Test__ version is installed on local disk on host **greentail52**
   * source /opt/intel/oneapi/setvars.sh   * source /opt/intel/oneapi/setvars.sh
   * Read [[cluster:203|ICC vs ICX]]   * Read [[cluster:203|ICC vs ICX]]
cluster/73.txt ยท Last modified: 2024/05/15 12:58 by hmeij07

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