see http://suncat.slac.stanford.edu/facility/software/functional/ Monkey-patch defined in vasp/getters.py at line 39 ./vasp/getters.py::39 @monkeypatch_class(vasp.Vasp) def get_beefens(self, n=-1): """Get the BEEFens 2000 ensemble energies from the OUTCAR. This only works with ...
About Chris Porter View all posts by Chris Porter Comments Notable Replies Revolutionizing AI-Driven Material Discovery Using NVIDIA ALCHEMI Optimize Energy Efficiency of Multi-Node VASP Simulations with NVIDIA Magnum IO Meet the Researcher: Dr Emanuel Gull, Theoretical and Computational Condensed Matter ...
Download Intel® oneAPI Base Toolkit and Intel® HPC Toolkit fromIntel® Toolkits. Step 2. Extract VASP Files To extract the VASP files, use the following command: $tar –xvzf vasp.6.4.3.tgz This creates vasp.6.4.3 directories. Set the Intel® software tools environment variab...
see http://suncat.slac.stanford.edu/facility/software/functional/ Monkey-patch defined in vasp/getters.py at line 39 ./vasp/getters.py::39 @monkeypatch_class(vasp.Vasp) def get_beefens(self, n=-1): """Get the BEEFens 2000 ensemble energies from the OUTCAR. This only works with ...
wget -c https://www.open-mpi.org/software/ompi/v4.1/downloads/openmpi-4.1.1.tar.gz 复制...
However, protean software indicated that the antigenicity of CBP was generally <1, so it was not selected as a candidate antigen for further verification. The antigenicity of the 134–144 segments of ANX11 was higher but still not optimal, with a mean value below 1.5 (see Fig. 4C and D;...
= $NcclInstallDir/lib/ LLIBS += -L$(NCCL) -lnccl # Software emulation of quadruple precsion QD ?= $QdInstallDir LLIBS += -L$(QD)/lib -lqdmod -lqd INCS += -I$(QD)/include/qd # Use the FFTs from fftw FFTW ?= $FftwInstallDir LLIBS += -L$(FFTW)/lib -lfftw3 INCS += ...
虽然不是 free software,但 VASP 的 license 并不贵,计算效率高,而且允许用户自行修改源码实现想要的功能;这几点比起某些软件来说不知良心到哪里去了(不点名,怕吃律师函)。此外,VASP 的速度与精度综合来说强于市面上的其他免费开源替代,还有非常齐的赝势库。因此,笔者算固体和表面的时候还是多用 VASP(主要是...
see http://suncat.slac.stanford.edu/facility/software/functional/ """ self.update() beefens = [] with open(os.path.join(self.directory, 'OUTCAR')) as f: lines = f.readlines() for i, line in enumerate(lines): if 'BEEFens' in line: nsamples = int(re.search('(\d+)', line)...
Based on density functional theory, Vienna Ab-Initio Simulation Package (VASP) is one of most popular commercial software and plays a very important role in the field of materials simulations. VASP has been widely used to design new materials, reveal microscopic physical phenomena and explore ...