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#!/usr/bin/env runaiida | |
# -*- conding: utf-8 -*- | |
__copyright__ = u"Copyright (c), 2015, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Switzerland and ROBERT BOSCH LLC, USA. All rights reserved." | |
__license__ = "MIT license, see LICENSE.txt file" | |
__version__ = "0.5.0" | |
__contributors__ = "Andrea Cepellotti, Giovanni Pizzi, Martin Uhrin, Nicolas Mounet, Riccardo Sabatini, Valentin Bersier" | |
# example: | |
# user$ ./pw_energy.py pw53s@rocks PbO.cif lda_hgh |
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# -*- coding: utf-8 -*- | |
from __future__ import division | |
import aiida.common | |
from aiida.common import aiidalogger | |
from aiida.orm.workflow import Workflow | |
from aiida.orm import Code, Computer | |
from aiida.orm import CalculationFactory, DataFactory | |
__copyright__ = u"Copyright (c), 2015, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Switzerland and ROBERT BOSCH LLC, USA. All rights reserved." | |
__license__ = "MIT license, see LICENSE.txt file" |
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#!/usr/bin/env perl | |
## | |
## convge test for parameter NGsBlkXd from 50..250 | |
$NAME = "zns-z"; | |
@n = (50,100,150,200,250); | |
foreach $blk (@n){ | |
# loop write the input yambo | |
open INFILE, ">yambo.in" or die $!; |
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<?xml version="1.0"?> | |
<!DOCTYPE fontconfig SYSTEM "fonts.dtd"> | |
<fontconfig> | |
<match target="font"> | |
<edit name="autohint"> | |
<bool>true</bool> | |
</edit> | |
<edit name="hintstyle"> | |
<const>hintfull</const> |
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unbind C-b | |
set -g prefix C-a | |
bind C-a send-prefix | |
# 0 is too far from ` ;) | |
set -g base-index 1 | |
# Automatically set window title | |
set-window-option -g automatic-rename on | |
set-option -g set-titles on |
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# 拷贝高通量运行 | |
mkdir str && find ./ -type f | xargs -I {} mv {} str ; cp ~/BIGDATA/jsy/scripts/batch_files/slurm.sh ./ && yhbatch -n 24 -N 1 -p paratera slurm.sh | |
# 查找当前文件夹下一层内所有文件夹 | |
DIRS=$(find ./ -maxdepth 1 -type d -name "vasp_tmp*") | |
# 拷贝并按ID重命名 | |
for dir in $FILES; do suffix=$(echo $dir | awk -F'_' '{print $3}'); cp $dir/relax/CONTCAR.relax.gz relaxed/POSCAR_$suffix.gz; done |
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My Laboratory at scut | |
Good Moning, I will talk about my laboratory at Physical Institute. | |
Our group study the properties and the electronic structures of the materials by using the | |
supercomputers. Without synthesizing the materials, we can calculate the properties of materails and study | |
the mechenism of some subtle phenominals interreacte with materails. | |
My work at present is to write and maintain a software used by my collegues. Therefore I am much like | |
a programmer that I coding, debuging and commiting the changes. | |
I like my work very much, because I notice most scientist study in physics and chemistry can not write | |
clear and useful code, meanwhile programmers can hardly get the knowleage from the scientist. |
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good morning everyone | |
my topic today is second harmonic generation in noncentrosymmetric phosphates | |
second harmonic generation is the measurable property of nonlinear optical materials; | |
and noncentrosymmetric phosphates | |
is a good ultraviolet nonlinear optical material. | |
first i'll give you the backgroud of nonlinear optical materials: | |
nonlinear optical materials can converting the incident light into other frequency. | |
it is important in laser optical science and important military applications. |
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#%Module###################################################################### | |
## | |
## intel compiler modulefile | |
## | |
proc ModulesHelp { } { | |
puts stderr "Sets up the paths you need to use intel compilers." | |
puts stderr "If this module files doesn't work well , U can try: ." | |
puts stderr "source /opt/ohpc/pub/apps/intel/parallel_studio_xe_2017_update7/bin/compilervars.sh intel64" | |
puts stderr "If this command couldn't work as well , connect our technical support staff" | |
} |
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import numpy as np | |
# | |
# Delaunay reduction (originally from phonopy) | |
# | |
def get_Delaunay_reduction(lattice, tolerance): | |
extended_bases = np.zeros((4, 3), dtype=float) | |
extended_bases[:3,:] = np.transpose(lattice) | |
extended_bases[3] = -np.sum(lattice, axis=1) |
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