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--- cluster:215 [2023/12/14 19:45]
hmeij07 [Miniconda3-py311]
+++ cluster:215 [2024/02/05 21:02]
hmeij07 [Python]
@@ Line 12: / Line 12: @@
 https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm\\
 https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm_jobs
+===== 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 =====

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