CSD: Difference between revisions
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The Cambridge Structural Database contains crystallographic data on small organic molecules (much like the PDB). | The Cambridge Structural Database contains crystallographic data on small organic molecules (much like the PDB). | ||
Our license | Our license is installed on gimel in [[Cluster 2]] (2020-03-26) | ||
$ source /nfs/soft/csd/csd-2020/env.csh | |||
To activate the license, become root on gimel | |||
$ ccdc_activator -A -a -k <activation-key> -f /nfs/soft/csd/csd-2020/csd/csd_license.dat | |||
===Applying Data Updates=== | |||
We get emails from CCDC that announce updates. For whatever reason, the automatic update via the GUI doesn't work for us, probaby due to the way we route software from nfs-soft to the rest of the cluster so we manually download the update packages from CCDC. scp or rsync the runfile from CCDC to nfs-soft's /tmp directory. | |||
Run these updates on bet/nfs-soft directly: | |||
[root@bet tmp]# '''./CSDDataUpdate-May19-linux-x64-installer.run''' | |||
---------------------------------------------------------------------------- | |||
Welcome to the CSD 2019 Data Update Setup Wizard. | |||
---------------------------------------------------------------------------- | |||
Please read the following License Agreement. You must accept the terms of this | |||
agreement before continuing with the installation. | |||
Press [Enter] to continue: | |||
Use of this software is governed by an Agreement between the CCDC | |||
and your organisation. A copy of the standard Licence Agreement can | |||
be viewed by copying this URL and pasting it into your browser's | |||
address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txt | |||
If you have any questions, please contact admin@ccdc.cam.ac.uk | |||
Press [Enter] to continue: | |||
Do you accept this license? [y/n]: '''y''' | |||
---------------------------------------------------------------------------- | |||
The location of your CSD System data. | |||
Defaults: | |||
Windows : C:\Program Files (x86)\CCDC\CSD_2019\CSD_540\ | |||
Linux : INSTALL_DIR/CCDC/CSD_2019/csd/ | |||
Mac : /Applications/CCDC/CSD_2019/DATA/CSD_540 | |||
Installation Directory [/csd]: '''/export/soft/csd/current/CSD_2019/csd''' | |||
---------------------------------------------------------------------------- | |||
Setup is now ready to begin installing CSD 2019 Data Update on your computer. | |||
Do you want to continue? [Y/n]: '''y''' | |||
---------------------------------------------------------------------------- | |||
Please wait while Setup installs CSD 2019 Data Update on your computer. | |||
Installing | |||
0% ______________ 50% ______________ 100% | |||
######################################### | |||
---------------------------------------------------------------------------- | |||
Setup has finished installing CSD 2019 Data Update on your computer. | |||
Return to [[:Category:Software]] | Return to [[:Category:Software]] | ||
| Line 21: | Line 69: | ||
[[Category:Tutorials]] | [[Category:Tutorials]] | ||
[[Category:Commercial]] | [[Category:Commercial]] | ||
[[Category: | [[Category:Software]] | ||
Latest revision as of 00:29, 27 March 2020
The Cambridge Structural Database contains crystallographic data on small organic molecules (much like the PDB). Our license is installed on gimel in Cluster 2 (2020-03-26)
$ source /nfs/soft/csd/csd-2020/env.csh
To activate the license, become root on gimel
$ ccdc_activator -A -a -k <activation-key> -f /nfs/soft/csd/csd-2020/csd/csd_license.dat
Applying Data Updates
We get emails from CCDC that announce updates. For whatever reason, the automatic update via the GUI doesn't work for us, probaby due to the way we route software from nfs-soft to the rest of the cluster so we manually download the update packages from CCDC. scp or rsync the runfile from CCDC to nfs-soft's /tmp directory.
Run these updates on bet/nfs-soft directly:
[root@bet tmp]# ./CSDDataUpdate-May19-linux-x64-installer.run ---------------------------------------------------------------------------- Welcome to the CSD 2019 Data Update Setup Wizard. ---------------------------------------------------------------------------- Please read the following License Agreement. You must accept the terms of this agreement before continuing with the installation. Press [Enter] to continue: Use of this software is governed by an Agreement between the CCDC and your organisation. A copy of the standard Licence Agreement can be viewed by copying this URL and pasting it into your browser's address bar: https://downloads.ccdc.cam.ac.uk/licence_agreement.txt If you have any questions, please contact admin@ccdc.cam.ac.uk Press [Enter] to continue: Do you accept this license? [y/n]: y ---------------------------------------------------------------------------- The location of your CSD System data. Defaults: Windows : C:\Program Files (x86)\CCDC\CSD_2019\CSD_540\ Linux : INSTALL_DIR/CCDC/CSD_2019/csd/ Mac : /Applications/CCDC/CSD_2019/DATA/CSD_540 Installation Directory [/csd]: /export/soft/csd/current/CSD_2019/csd ---------------------------------------------------------------------------- Setup is now ready to begin installing CSD 2019 Data Update on your computer. Do you want to continue? [Y/n]: y ---------------------------------------------------------------------------- Please wait while Setup installs CSD 2019 Data Update on your computer. Installing 0% ______________ 50% ______________ 100% ######################################### ---------------------------------------------------------------------------- Setup has finished installing CSD 2019 Data Update on your computer.
Return to Category:Software