The invention provides a method and equipment for constructing a calculation material
simulation platform. The method comprises the following steps: configuring a
server underlying architecture so that
application software used for a material module can be installed and compiled on a
server; taking the VASP
software as an interface to connect the corresponding
software interface with the interfaceof the VASP
software to form a software set, installing the corresponding software in the software set in a
server, and optimizing the software based on the underlying architecture of the server; keywords are set, the keywords are searched in an input file of the VASP software to obtain secondary
application software needing to be called by the VASP software, and all the
application software canbe mutually called; and configuring a graphical
visual interface in the server, and associating the
visual interface with corresponding software in the software set. By using the scheme of the invention, a scientific researcher can carry out a whole set of analysis and
simulation on the platform, the
time cost of software installation, deployment, learning, use and updating is greatly saved, and the working efficiency of the scientific researcher can be effectively improved.