【9.2】CSD(Cambridge Structural Database)

The Cambridge Structural Database Portfolio (CSD Portfolio) including, but not limited to, the following: ConQuest, CSD-Editor, Decifer, Mercury, Mogul, IsoStar, DASH, CSD Conformer Generator, Hermes, GOLD, SuperStar, the CSD Python API, web accessible CSD tools and services, WebCSD, CSD sketchers, CSD data files, CSD data updates, the CSD database, sub-files derived from the foregoing data files, documentation and command procedures, test versions of any existing or new program, code, tool, data files, sub-files, documentation or command procedures which may be available from time to time (each individually a Component) encompasses database and copyright works belonging to the Cambridge Crystallographic Data Centre (CCDC) and its licensors and all rights are protected.

(C04)

一、安装(centos7)

1.1 CSDS的安装

./csds-linux-x64.run

具体安装步骤见: https://www.ccdc.cam.ac.uk/support-and-resources/support/case/?caseid=18f1ab86-2a9a-e711-850b-005056975d8a

安装路径:/data/software/CSD/CCDC/

1.2 python api

支持PY2.7

具体说明文档: https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html#support-and-help

cd /mnt/nfs/data/software/CSD/CCDC-2019/Python_API_2019
source ./miniconda/bin/activate


conda install -c /data/software/CSD/CCDC-2019/Python_API_2019/ccdc_conda_channel Pillow six lxml numpy matplotlib
conda install -c /data/software/CSD/CCDC-2019/Python_API_2019/ccdc_conda_channel csd-python-api
pip install nose mock

注:

  • ccdc_conda_channel 要写绝对路径 environment location: /mnt/nfs/data/software/CSD/CCDC/Python_API_2019/miniconda

报错:

QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-sam'
qt.qpa.screen: QXcbConnection: Could not connect to display
Could not connect to any X display.

解决办法:

export QT_QPA_PLATFORM='offscreen'
#export QT_DEBUG_PLUGINS=1  #显示报错信息

注册License

cd /mnt/nfs/data/software/CSD/CCDC-2019/CSD_2019/csd
../bin/batch_register -current_machine -site_id ** -conf_code ** -email **.com -auto_accept_licence

报错:提示

Cannot use native OpenGL. Using Mesa.
No OpenGL libraries found, using fallback MesaGL. This software requires OpenGL libraries for optimum performance and some features may not work correctly without them. We highly recommend installation of OpenGL libraries for your system - see http://www.opengl.org/wiki/Getting_started for more details.
"â  current_machine" was not recognised

解决办法:

yum install -y mesa*
yum install -y freeglut*
yum install -y *GLEW*

二、API介绍

https://downloads.ccdc.cam.ac.uk/documentation/API/

参考资料

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