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cluster:215 [2023/12/14 14:45]
hmeij07 [Miniconda3-py311] 		cluster:215 [2024/03/14 11:00] (current)
hmeij07 [Miniconda3-py312]
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 https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm\\ https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm\\
 https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm_jobs https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm_jobs
 +
 +
 +===== Miniconda3-py312 =====
 +
 +
 +  * module: miniconda3/py312
 +  * Miniconda framework with python 3.12.1
 +  * module show miniconda3/py312 will show you file to source if functions are needed
 +  * https://pymol.org/conda/
 +  * weirlab (sakkas)
 +
 +<code>
 +
 +module load miniconda3/py312
 +conda list | grep pymol
 +
 +pymol                     3.0.0           py312h2dc6bc7_0    schrodinger
 +pymol-bundle              3.0.0                         1    schrodinger
 +pymol-web-examples        2.4                           1    schrodinger
 +
 +</code>
 +
 +
 +===== Crest/XTB =====
 +
 +  * https://github.com/crest-lab/crest/releases
 +  * https://github.com/grimme-lab/xtb/releases/tag/v6.6.1
 +  * module: crest/2.12
 +    * used xtb's module file
 +    * linked crest in $XTBHOME/bin
 +
 +  * 'module show crest/2.12' and set PATH(s) will probably run in CentOS7 (mw256fd)
 +  * northroplab
 +
 +<code>
 +
 +[hmeij@cottontail2 ~]$ module load crest/2.12
 +[hmeij@cottontail2 ~]$ crest --version
 +
 +       ==============================================
 +       |                                            |
 +       |                 C R E S T                  |
 +       |                                            |
 +       |  Conformer-Rotamer Ensemble Sampling Tool  |
 +       |          based on the GFN methods          |
 +       |             P.Pracht, S.Grimme             |
 +       |          Universitaet Bonn, MCTC           |
 +       ==============================================
 +       Version 2.12,   Thu 19. Mai 16:32:32 CEST 2022
 +  Using the xTB program. Compatible with xTB version 6.4.0
 +
 +
 +</code>
  
 ===== Python ===== ===== Python =====
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 ===== Lammps ===== ===== Lammps =====
 +
 +  * module: lammps/7Feb2024 
 +  * supports openmp, feature release versus the normal stable release
 +  * includes colloid class2 kspace misc molecule ml-pace reaction mc packages and gpu for cuda
 +  * queues amber128 and test only (cuda 11.6)
  
   * module: lammps/25Apr2023   * module: lammps/25Apr2023
cluster/215.1702583112.txt.gz ยท Last modified: 2023/12/14 14:45 by hmeij07

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