ase.calculators.socketio.SocketIOCalculator、 Grimme-D3 potential、QM/MM calculators、EIQMMM和SimpleQMMM。 3.2. 调用VASP的环境变量配置 第一步是告诉ASE如何执行VASP,以及在哪里找到赝势。需要定义两个环境变量: export ASE_VASP_COMMAND="mpiexec $HOME/vasp/bin/vasp_std" export VASP_PP_PATH=$HOME/vasp/...
Import: ase.calculators.abinit.AbinitTemplate Type: GenericFileIOCalculator Not configured: No [abinit] section in configuration (中间太长,所以省略。) vasp Name: VASP Import: ase.calculators.vasp.Vasp Type: Calculator (legacy base class) Not configured: No [vasp] section in configuration 笔者未对...
在ASE中的使用和D3基本一样，直接用add_calculator(calc)就可以套接其它DFT进行计算了。通过C-API的...
atom.calculator支持大部分量化计算程序，其中EMT可以进行简单建模的结构优化，后来发现EMT不支持带有F元素的...
This issue is for tracking work on refactoring of the Vasp calculator during the 2023 hackathon at DTU. Overall goals: Move towards...
Create a Vasp calculator. label: the directory where the calculation files will be and the calculation run. debug: an integer, but usually something like logging.DEBUG exception_handler: A function for handling exceptions. The function should take the arguments returned by sys.exc_info(), which...
Differences from ase.calculators.vasp Most things are the same. Here are few differences. label is a directory and the first argument “label” is the first argument to the calculator, and it specifies the directory where the results are. Almost all file-io is done by path, so few director...
Vasp.view Vasp.wait Vasp.write_db Vasp.write_incar Vasp.write_input Vasp.write_kpoints Vasp.write_poscar Vasp.write_potcar A new ASE interface to Vasp Why? To make it compliant with the FileIOCalculator in ase, and hopefully simplify it. Goals Provide an interface that allows all vasp INCA...
The problem: the current Castep calculator has an old fashioned interface that needs to be refactored to conform to the GenericFileIOCalculator interface. There is a lot to discuss here. I've brought up the topic with Castep developers as well, but here's a breakdown of the various steps ...
si.set_calculator(calc)si.get_potential_energy() # Run the calculation kpts = {'path': 'WGX', 'npoints': 30} # Band path and number of points calc.set(isym=0, icharg=11, kpts=kpts)si.get_potential_energy()calc_load = Vasp2(restart=True, directory=mydir)