CSD compatibility¶
Please check the online version of this page: https://gphl.gitlab.io/grade2_docs/csd_compatibility.html before updating your CSD installation. The online page is updated when new CSD releases are made.
Grade2 obtains data from the Cambridge Structural Database (CSD) using the CSD Python API and you must have an CSD installation to use Grade2. Because the CSD and BUSTER installations are separate, incompatibilities can arise. This page shows which recent releases of the two packages work together. Releases made in the past year are listed.
Please note that the CSD update procedure is, to our knowledge irreversible and you can only download the latest version. So if you update the code to an incompatible version and there is a problem you may well be stuck.
Linux¶
Grade2 version (date) |
CSD Version (release date) |
Work together? |
|---|---|---|
1.4.0 (22 May 2023) |
CSD 2023.1 (April 2023) |
Yes |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
|
1.3.2 (06 March 2023) |
CSD 2023.1 (April 2023) |
Only using a workaround |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
|
1.3.1 (05 February 2023) |
CSD 2023.1 (April 2023) |
Only using a workaround |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
|
1.3.0 (27 October 2022) |
CSD 2023.1 (April 2023) |
Only using a workaround |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
MacOS¶
Grade2 version (date) |
CSD Version (release date) |
Work together? |
|---|---|---|
1.4.0 (22 May 2023) |
CSD 2023.1 (April 2023) |
Yes |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
|
1.3.2 (06 March 2023) |
CSD 2023.1 (April 2023) |
Only using a workaround |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
|
1.3.1 (05 February 2023) |
CSD 2023.1 (April 2023) |
Only using a workaround |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
|
1.3.0 (27 October 2022) |
CSD 2023.1 (April 2023) |
Only using a workaround |
CSD 2022.3 (November 2022) |
Yes |
|
CSD 2022.2 (July 2022) |
Yes |
|
CSD 2022.1 (March 2022) |
Yes |
Temporary workaround to get Grade2 to work with CSDS release 2023.1¶
The CSDS release 2023.1 made late April 2023 involves a large alteration in its directory structure that is incompatible with the existing Grade2 releases. We will be releasing in early June 2023 a new version of Grade2 that will work immediately with this CSDS 2023.1 - so if you can wait for that next Grade2 release before updating your CSDS to release 2023.1, your adaptation to its internal changes will be easiest.
If however you cannot wait, and do need to update to CSDS 2023.1 immediately, you can make the existing releases of Grade2 work with it by means of the following temporary workaround:
set the location of the Mogul executable using the
BDG_TOOL_MOGULenvironment variable. Please note, theCSDHOMEenvironment variable previously used by CSD has been dropped and should not be used.the location of the CSD Python API directory will need to be set using environment variable
BDG_TOOL_CSD_PYTHON_API.For example, if CSD is installed by user
softwarein the default location/home/softwarethen the following should work:$ export BDG_TOOL_MOGUL=/home/software/CCDC/ccdc-software/mogul/bin/mogul $ export BDG_TOOL_CSD_PYTHON_API=/home/software/CCDC/ccdc-software/csd-python-api/ $ grade2 -checkdeps ... Result: O=C=O ideal bond angle 179.2 degs from Mogul_mean_34_hits SUCCESS: grade2 -checkdeps indicates that everything needed to run grade2 works fineOnce you have found the environment variables necessary to get
grade2 -checkdepsreportingSUCCESSplease follow the Initial Configuration guide.Please note that setting
BDG_TOOL_CSD_PYTHON_APIwill not be necessary (or desirable) in the next Grade2 release.
(Page updated 22 May 2023)