diff --git a/env/matplotlibrc b/env/matplotlibrc new file mode 100644 index 0000000..c8d70fe --- /dev/null +++ b/env/matplotlibrc @@ -0,0 +1,417 @@ +### MATPLOTLIBRC FORMAT + +# This is a sample matplotlib configuration file - you can find a copy +# of it on your system in +# site-packages/matplotlib/mpl-data/matplotlibrc. If you edit it +# there, please note that it will be overridden in your next install. +# If you want to keep a permanent local copy that will not be +# over-written, place it in HOME/.matplotlib/matplotlibrc (unix/linux +# like systems) and C:\Documents and Settings\yourname\.matplotlib +# (win32 systems). +# +# This file is best viewed in a editor which supports python mode +# syntax highlighting. Blank lines, or lines starting with a comment +# symbol, are ignored, as are trailing comments. Other lines must +# have the format +# key : val # optional comment +# +# Colors: for the color values below, you can either use - a +# matplotlib color string, such as r, k, or b - an rgb tuple, such as +# (1.0, 0.5, 0.0) - a hex string, such as ff00ff or #ff00ff - a scalar +# grayscale intensity such as 0.75 - a legal html color name, eg red, +# blue, darkslategray + +#### CONFIGURATION BEGINS HERE + +# the default backend; one of GTK GTKAgg GTKCairo CocoaAgg FltkAgg +# MacOSX QtAgg Qt4Agg TkAgg WX WXAgg Agg Cairo GDK PS PDF SVG Template +# You can also deploy your own backend outside of matplotlib by +# referring to the module name (which must be in the PYTHONPATH) as +# 'module://my_backend' +backend : TkAgg + +# If you are using the Qt4Agg backend, you can choose here +# to use the PyQt4 bindings or the newer PySide bindings to +# the underlying Qt4 toolkit. +#backend.qt4 : PyQt4 # PyQt4 | PySide + +# Note that this can be overridden by the environment variable +# QT_API used by Enthought Tool Suite (ETS); valid values are +# "pyqt" and "pyside". The "pyqt" setting has the side effect of +# forcing the use of Version 2 API for QString and QVariant. + +# if you are runing pyplot inside a GUI and your backend choice +# conflicts, we will automatically try to find a compatible one for +# you if backend_fallback is True +#backend_fallback: True + +#interactive : False +#toolbar : toolbar2 # None | classic | toolbar2 +#timezone : UTC # a pytz timezone string, eg US/Central or Europe/Paris + +# Where your matplotlib data lives if you installed to a non-default +# location. This is where the matplotlib fonts, bitmaps, etc reside +#datapath : /home/jdhunter/mpldata + + +### LINES +# See http://matplotlib.sourceforge.net/api/artist_api.html#module-matplotlib.lines for more +# information on line properties. +lines.linewidth : 2.0 # line width in points +lines.linestyle : - # solid line +lines.color : black # has no effect on plot ; see axes.color_cycle +lines.marker : None # the default marker +lines.markeredgewidth : 0.0 # the line width around the marker symbol +lines.markersize : 6 # markersize, in points +#lines.dash_joinstyle : miter # miter|round|bevel +#lines.dash_capstyle : butt # butt|round|projecting +lines.solid_joinstyle : round # miter|round|bevel +lines.solid_capstyle : round # butt|round|projecting +lines.antialiased : True # render lines in antialised (no jaggies) + +### PATCHES +# Patches are graphical objects that fill 2D space, like polygons or +# circles. See +# http://matplotlib.sourceforge.net/api/artist_api.html#module-matplotlib.patches +# information on patch properties +patch.linewidth : 1.0 # edge width in points +patch.facecolor : 0.75 +patch.edgecolor : 0.5 +patch.antialiased : True # render patches in antialised (no jaggies) + +### FONT +# +# font properties used by text.Text. See +# http://matplotlib.sourceforge.net/api/font_manager_api.html for more +# information on font properties. The 6 font properties used for font +# matching are given below with their default values. +# +# The font.family property has five values: 'serif' (e.g. Times), +# 'sans-serif' (e.g. Helvetica), 'cursive' (e.g. Zapf-Chancery), +# 'fantasy' (e.g. Western), and 'monospace' (e.g. Courier). Each of +# these font families has a default list of font names in decreasing +# order of priority associated with them. +# +# The font.style property has three values: normal (or roman), italic +# or oblique. The oblique style will be used for italic, if it is not +# present. +# +# The font.variant property has two values: normal or small-caps. For +# TrueType fonts, which are scalable fonts, small-caps is equivalent +# to using a font size of 'smaller', or about 83% of the current font +# size. +# +# The font.weight property has effectively 13 values: normal, bold, +# bolder, lighter, 100, 200, 300, ..., 900. Normal is the same as +# 400, and bold is 700. bolder and lighter are relative values with +# respect to the current weight. +# +# The font.stretch property has 11 values: ultra-condensed, +# extra-condensed, condensed, semi-condensed, normal, semi-expanded, +# expanded, extra-expanded, ultra-expanded, wider, and narrower. This +# property is not currently implemented. +# +# The font.size property is the default font size for text, given in pts. +# 12pt is the standard value. +# +font.family : sans-serif +font.style : normal +font.variant : normal +font.weight : medium +font.stretch : normal +# note that font.size controls default text sizes. To configure +# special text sizes tick labels, axes, labels, title, etc, see the rc +# settings for axes and ticks. Special text sizes can be defined +# relative to font.size, using the following values: xx-small, x-small, +# small, medium, large, x-large, xx-large, larger, or smaller +font.size : 12.0 +font.serif : Times, Palatino, New Century Schoolbook, Bookman, Computer Modern Roman +font.sans-serif : Arial, Helvetica, Avant Garde, Computer Modern Sans serif +font.cursive : Zapf Chancery, Sand, cursive +font.fantasy : Comic Sans MS, Chicago, Charcoal, Impact, Western, fantasy +font.monospace : Source Code Pro, Courier, Computer Modern Typewriter + +### TEXT +# text properties used by text.Text. See +# http://matplotlib.sourceforge.net/api/artist_api.html#module-matplotlib.text for more +# information on text properties + +text.color : black + +### LaTeX customizations. See http://www.scipy.org/Wiki/Cookbook/Matplotlib/UsingTex +text.usetex : False # use latex for all text handling. The following fonts + # are supported through the usual rc parameter settings: + # new century schoolbook, bookman, times, palatino, + # zapf chancery, charter, serif, sans-serif, helvetica, + # avant garde, courier, monospace, computer modern roman, + # computer modern sans serif, computer modern typewriter + # If another font is desired which can loaded using the + # LaTeX \usepackage command, please inquire at the + # matplotlib mailing list +#text.latex.unicode : False # use "ucs" and "inputenc" LaTeX packages for handling + # unicode strings. +#text.latex.preamble : # IMPROPER USE OF THIS FEATURE WILL LEAD TO LATEX FAILURES + # AND IS THEREFORE UNSUPPORTED. PLEASE DO NOT ASK FOR HELP + # IF THIS FEATURE DOES NOT DO WHAT YOU EXPECT IT TO. + # preamble is a comma separated list of LaTeX statements + # that are included in the LaTeX document preamble. + # An example: + # text.latex.preamble : \usepackage{bm},\usepackage{euler} + # The following packages are always loaded with usetex, so + # beware of package collisions: color, geometry, graphicx, + # type1cm, textcomp. Adobe Postscript (PSSNFS) font packages + # may also be loaded, depending on your font settings + +#text.dvipnghack : None # some versions of dvipng don't handle alpha + # channel properly. Use True to correct + # and flush ~/.matplotlib/tex.cache + # before testing and False to force + # correction off. None will try and + # guess based on your dvipng version + +#text.hinting : True # If True, text will be hinted, otherwise not. This only + # affects the Agg backend. + +#text.antialiased : True # If True (default), the text will be antialiased. + # This only affects the Agg backend. + +# The following settings allow you to select the fonts in math mode. +# They map from a TeX font name to a fontconfig font pattern. +# These settings are only used if mathtext.fontset is 'custom'. +# Note that this "custom" mode is unsupported and may go away in the +# future. +#mathtext.cal : cursive +#mathtext.rm : serif +#mathtext.tt : monospace +#mathtext.it : serif:italic +#mathtext.bf : serif:bold +#mathtext.sf : sans +#mathtext.fontset : cm # Should be 'cm' (Computer Modern), 'stix', + # 'stixsans' or 'custom' +#mathtext.fallback_to_cm : True # When True, use symbols from the Computer Modern + # fonts when a symbol can not be found in one of + # the custom math fonts. + +mathtext.default : regular # The default font to use for math. + # Can be any of the LaTeX font names, including + # the special name "regular" for the same font + # used in regular text. + +### AXES +# default face and edge color, default tick sizes, +# default fontsizes for ticklabels, and so on. See +# http://matplotlib.sourceforge.net/api/axes_api.html#module-matplotlib.axes +#axes.hold : True # whether to clear the axes by default on +axes.facecolor : white # axes background color +#axes.edgecolor : black # axes edge color +#axes.linewidth : 1.0 # edge linewidth +#axes.grid : False # display grid or not +axes.titlesize : 24.0 # fontsize of the axes title +axes.labelsize : 18.0 # fontsize of the x any y labels +#axes.labelweight : normal # weight of the x and y labels +#axes.labelcolor : black +axes.axisbelow : True # whether axis gridlines and ticks are below + # the axes elements (lines, text, etc) +axes.formatter.limits : -7, 7 # use scientific notation if log10 + # of the axis range is smaller than the + # first or larger than the second +#axes.formatter.use_mathtext : True +#axes.formatter.use_locale : False # When True, format tick labels + # according to the user's locale. + # For example, use ',' as a decimal + # separator in the fr_FR locale. +#axes.unicode_minus : True # use unicode for the minus symbol + # rather than hypen. See + # http://en.wikipedia.org/wiki/Plus_sign +axes.color_cycle : 000000, 5DA5DA, FAA43A, 60BD68, F17CB0, B2912F, B276B2, DECF3F, F15854, 4D4D4D + # color cycle for plot lines + # as list of string colorspecs: + # single letter, long name, or + # web-style hex + +#polaraxes.grid : True # display grid on polar axes +#axes3d.grid : True # display grid on 3d axes + +### TICKS +# see http://matplotlib.sourceforge.net/api/axis_api.html#matplotlib.axis.Tick +xtick.major.size : 4 # major tick size in points +xtick.minor.size : 2 # minor tick size in points +xtick.major.width : 1 # major tick width in points +xtick.minor.width : 1 # minor tick width in points +xtick.major.pad : 6 # distance to major tick label in points +xtick.minor.pad : 4 # distance to the minor tick label in points +xtick.color : k # color of the tick labels +xtick.labelsize : medium # fontsize of the tick labels +xtick.direction : in # direction: in or out + +ytick.major.size : 4 # major tick size in points +ytick.minor.size : 2 # minor tick size in points +ytick.major.width : 1 # major tick width in points +ytick.minor.width : 1 # minor tick width in points +ytick.major.pad : 6 # distance to major tick label in points +ytick.minor.pad : 4 # distance to the minor tick label in points +ytick.color : k # color of the tick labels +ytick.labelsize : medium # fontsize of the tick labels +ytick.direction : in # direction: in or out + + +### GRIDS +#grid.color : black # grid color +#grid.linestyle : : # dotted +#grid.linewidth : 0.5 # in points + +### Legend +#legend.fancybox : False # if True, use a rounded box for the + # legend, else a rectangle +#legend.isaxes : True +#legend.numpoints : 2 # the number of points in the legend line +#legend.fontsize : large +#legend.pad : 0.0 # deprecated; the fractional whitespace inside the legend border +#legend.borderpad : 0.5 # border whitspace in fontsize units +#legend.markerscale : 1.0 # the relative size of legend markers vs. original +# the following dimensions are in axes coords +#legend.labelsep : 0.010 # deprecated; the vertical space between the legend entries +#legend.labelspacing : 0.5 # the vertical space between the legend entries in fraction of fontsize +#legend.handlelen : 0.05 # deprecated; the length of the legend lines +#legend.handlelength : 2. # the length of the legend lines in fraction of fontsize +#legend.handleheight : 0.7 # the height of the legend handle in fraction of fontsize +#legend.handletextsep : 0.02 # deprecated; the space between the legend line and legend text +#legend.handletextpad : 0.8 # the space between the legend line and legend text in fraction of fontsize +#legend.axespad : 0.02 # deprecated; the border between the axes and legend edge +#legend.borderaxespad : 0.5 # the border between the axes and legend edge in fraction of fontsize +#legend.columnspacing : 2. # the border between the axes and legend edge in fraction of fontsize +#legend.shadow : False +#legend.frameon : True # whether or not to draw a frame around legend + +### FIGURE +# See http://matplotlib.sourceforge.net/api/figure_api.html#matplotlib.figure.Figure +figure.figsize : 8, 6.4 # figure size in inches +figure.dpi : 80 # figure dots per inch +figure.facecolor : white # figure facecolor; 0.75 is scalar gray +figure.edgecolor : white # figure edgecolor + +# The figure subplot parameters. All dimensions are fraction of the +# figure width or height +#figure.subplot.left : 0.125 # the left side of the subplots of the figure +#figure.subplot.right : 0.9 # the right side of the subplots of the figure +#figure.subplot.bottom : 0.1 # the bottom of the subplots of the figure +#figure.subplot.top : 0.9 # the top of the subplots of the figure +#figure.subplot.wspace : 0.2 # the amount of width reserved for blank space between subplots +#figure.subplot.hspace : 0.2 # the amount of height reserved for white space between subplots + +### IMAGES +#image.aspect : equal # equal | auto | a number +#image.interpolation : bilinear # see help(imshow) for options +#image.cmap : jet # gray | jet etc... +#image.lut : 256 # the size of the colormap lookup table +#image.origin : upper # lower | upper +#image.resample : False + +### CONTOUR PLOTS +#contour.negative_linestyle : dashed # dashed | solid + +### Agg rendering +### Warning: experimental, 2008/10/10 +#agg.path.chunksize : 0 # 0 to disable; values in the range + # 10000 to 100000 can improve speed slightly + # and prevent an Agg rendering failure + # when plotting very large data sets, + # especially if they are very gappy. + # It may cause minor artifacts, though. + # A value of 20000 is probably a good + # starting point. +### SAVING FIGURES +#path.simplify : True # When True, simplify paths by removing "invisible" + # points to reduce file size and increase rendering + # speed +#path.simplify_threshold : 0.1 # The threshold of similarity below which + # vertices will be removed in the simplification + # process +#path.snap : True # When True, rectilinear axis-aligned paths will be snapped to + # the nearest pixel when certain criteria are met. When False, + # paths will never be snapped. + +# the default savefig params can be different from the display params +# Eg, you may want a higher resolution, or to make the figure +# background white +savefig.dpi : 300 # figure dots per inch +#savefig.facecolor : white # figure facecolor when saving +#savefig.edgecolor : white # figure edgecolor when saving +#savefig.extension : auto # what extension to use for savefig('foo'), or 'auto' + +#cairo.format : png # png, ps, pdf, svg + +# tk backend params +#tk.window_focus : False # Maintain shell focus for TkAgg + +# ps backend params +#ps.papersize : letter # auto, letter, legal, ledger, A0-A10, B0-B10 +#ps.useafm : False # use of afm fonts, results in small files +#ps.usedistiller : False # can be: None, ghostscript or xpdf + # Experimental: may produce smaller files. + # xpdf intended for production of publication quality files, + # but requires ghostscript, xpdf and ps2eps +#ps.distiller.res : 6000 # dpi +#ps.fonttype : 3 # Output Type 3 (Type3) or Type 42 (TrueType) + +# pdf backend params +#pdf.compression : 6 # integer from 0 to 9 + # 0 disables compression (good for debugging) +#pdf.fonttype : 3 # Output Type 3 (Type3) or Type 42 (TrueType) + +# svg backend params +#svg.image_inline : True # write raster image data directly into the svg file +#svg.image_noscale : False # suppress scaling of raster data embedded in SVG +#svg.fonttype : 'path' # How to handle SVG fonts: +# 'none': Assume fonts are installed on the machine where the SVG will be viewed. +# 'path': Embed characters as paths -- supported by most SVG renderers +# 'svgfont': Embed characters as SVG fonts -- supported only by Chrome, +# Opera and Safari + +# docstring params +#docstring.hardcopy = False # set this when you want to generate hardcopy docstring + +# Set the verbose flags. This controls how much information +# matplotlib gives you at runtime and where it goes. The verbosity +# levels are: silent, helpful, debug, debug-annoying. Any level is +# inclusive of all the levels below it. If your setting is "debug", +# you'll get all the debug and helpful messages. When submitting +# problems to the mailing-list, please set verbose to "helpful" or "debug" +# and paste the output into your report. +# +# The "fileo" gives the destination for any calls to verbose.report. +# These objects can a filename, or a filehandle like sys.stdout. +# +# You can override the rc default verbosity from the command line by +# giving the flags --verbose-LEVEL where LEVEL is one of the legal +# levels, eg --verbose-helpful. +# +# You can access the verbose instance in your code +# from matplotlib import verbose. +verbose.level : helpful # one of silent, helpful, debug, debug-annoying +verbose.fileo : sys.stdout # a log filename, sys.stdout or sys.stderr + +# Event keys to interact with figures/plots via keyboard. +# Customize these settings according to your needs. +# Leave the field(s) empty if you don't need a key-map. (i.e., fullscreen : '') + +#keymap.fullscreen : f # toggling +#keymap.home : h, r, home # home or reset mnemonic +#keymap.back : left, c, backspace # forward / backward keys to enable +#keymap.forward : right, v # left handed quick navigation +#keymap.pan : p # pan mnemonic +#keymap.zoom : o # zoom mnemonic +#keymap.save : s # saving current figure +#keymap.grid : g # switching on/off a grid in current axes +#keymap.yscale : l # toggle scaling of y-axes ('log'/'linear') +#keymap.xscale : L, k # toggle scaling of x-axes ('log'/'linear') +#keymap.all_axes : a # enable all axes + +# Control downloading of example data. Various examples download some +# data from the Matplotlib git repository to avoid distributing extra +# files, but sometimes you want to avoid that. In that case set +# examples.download to False and examples.directory to the directory +# where you have a checkout of https://github.com/matplotlib/sample_data + +examples.download : False # False to bypass downloading mechanism +examples.directory : '/usr/share/matplotlib/sampledata' # absolute directory to look in if download is false diff --git a/examples/02_gaussian_split_basis_set/pt10_cl.gjf b/examples/02_gaussian_split_basis_set/pt10_cl.gjf new file mode 100644 index 0000000..77d2f78 --- /dev/null +++ b/examples/02_gaussian_split_basis_set/pt10_cl.gjf @@ -0,0 +1,48 @@ +%nprocshared=12 +# opt=modredundant SCF=QC b3lyp/gen PSEUDO=READ + +Title Card Required + +-1 1 + Pt 5.77400000 7.75900000 3.78900000 + Pt 7.75900000 5.77400000 3.78900000 + Pt 9.74400000 3.78900000 3.78900000 + Pt 5.77400000 9.74400000 1.80400000 + Pt 7.75900000 7.75900000 1.80400000 + Pt 9.74400000 5.77400000 1.80400000 + Pt 11.72900000 3.78900000 1.80400000 + Pt 7.75900000 9.74400000 -0.18100000 + Pt 9.74400000 7.75900000 -0.18100000 + Pt 11.72900000 5.77400000 -0.18100000 + Pt 9.74400000 9.74400000 -2.16600000 + Pt 11.72900000 7.75900000 -2.16600000 + Cl 10.43200000 8.77400000 2.26800000 + +X 1 F +X 2 F +X 3 F +X 4 F +X 5 F +X 6 F +X 7 F +X 8 F +X 9 F +X 10 F +X 11 F +X 12 F +X 13 F + +Pt +lanL2DZ +**** +Cl +6-311+g(d,p) +**** + +Pt 0 +LANL2DZ + + + + + diff --git a/examples/03_xyz2cfg/lammps_input b/examples/03_xyz2cfg/lammps_input new file mode 100644 index 0000000..f389572 --- /dev/null +++ b/examples/03_xyz2cfg/lammps_input @@ -0,0 +1,17 @@ + +units real +atom_style charge +boundary p p p + +read_data lammps.data + +dump 1 all custom 1 dump.lammpstrj id type x y z vx vy vz +dump_modify 1 sort id +dump 101 all cfg 1 dump.*.cfg mass type xs ys zs vx vy vz fx fy fz +dump_modify 101 element Li Cl S O P + +log rerun.log + +#--------Simulation-------- +rerun movie.xyz dump x y z box no format xyz + diff --git a/lib/cfg.py b/lib/cfg.py new file mode 100644 index 0000000..5ba78e0 --- /dev/null +++ b/lib/cfg.py @@ -0,0 +1,67 @@ +"""cfg file +""" + +from mytype import System, Molecule, Atom + +class Cfg(filename): + """cfg file + """ + def __init__(self, filename): + self.name = "" + self.pbc = [] + self.a = [] + self.b = [] + self.c = [] + self.read(filename) + self.natoms = 0 + + def read(self, filename): + """ read data from cfg file + """ + if filename.endswith(".cfg"): + self.name = filename[:-4] + else: + self.name = filename + + f = open(filename, "r") + self.natoms = int(f.readline().strip().split("=")[-1]) + f.readline() # unit + for i in range(3): + tokens = i.strip().split("=")[-1].split()[0] + self.a.append(float(tokens)) + for i in range(3): + tokens = i.strip().split("=")[-1].split()[0] + self.b.append(float(tokens)) + for i in range(3): + tokens = i.strip().split("=")[-1].split()[0] + self.c.append(float(tokens)) + f.readline() # not sure the meaning of the line + n = int(f.readline().strip().split("=")[-1]) + for i in range(n -3): + f.readline() + + counter = 0 + for i in range(self.natoms): + if counter % 3 == 0: + tokens = [] + tokens.append(i.strip().split()) + self.coords.append(token) + counter += 1 + + def parser(self,): + """ parse cfg to system + """ + s = System() + s.pbc = v2lattice(a, b, c) + s.natoms = self.natoms + for i in range(s.natoms): + atom = Atom() + atom.name = self.coords[i][1][0] + x = float(self.coords[i][2][0]) + y = float(self.coords[i][2][1]) + z = float(self.coords[i][2][2]) + atom.x[0] = a[0]*x + b[0]*y + c[0]*z + atom.x[1] = a[1]*x + b[1]*y + c[1]*z + atom.x[2] = a[2]*x + b[2]*y + c[2]*z + s.atoms.append(atom) + diff --git a/tools/Lammps/vidcompress b/tools/Lammps/vidcompress new file mode 100755 index 0000000..ac5f6d9 --- /dev/null +++ b/tools/Lammps/vidcompress @@ -0,0 +1,24 @@ +#!/bin/sh +# see http://www.cscs.ch/~mvalle/mencoder/mencoder.html + +# touch ~/.mplayer/mencoder # + +JPEG_DIR=Jpg +MPG_FILE=AtomEye.mpg + +jpgfile=`ls $JPEG_DIR/ | grep --max-count=1 -i .jpg` + +geometry=`identify -verbose $JPEG_DIR/$jpgfile | grep Geometry | cut -d: -f2` + +height=`echo $geometry | cut -dx -f1` +width=`echo $geometry | cut -dx -f2` + +optimal_bitrate=`echo "scale=0; 50 * 25 * $width * $height / 256" | bc -l` + +rm -f $MPG_FILE + +opt="vbitrate=$optimal_bitrate:mbd=2:keyint=132:vqblur=1.0:cmp=2:subcmp=2:dia=2:last_pred=3" + +mencoder -ovc lavc -lavcopts vcodec=msmpeg4v2:vpass=1:$opt -mf type=jpg:fps=8 -nosound -o /dev/null mf://$JPEG_DIR/\*.jpg + +mencoder -ovc lavc -lavcopts vcodec=msmpeg4v2:vpass=2:$opt -mf type=jpg:fps=8 -nosound -o $MPG_FILE mf://$JPEG_DIR/\*.jpg diff --git a/tools/hun/plot_fragtable.py b/tools/hun/plot_fragtable.py index 373f7f0..bc03583 100644 --- a/tools/hun/plot_fragtable.py +++ b/tools/hun/plot_fragtable.py @@ -70,8 +70,15 @@ if not os.path.exists("frag_details"): os.mkdir("frag_details") os.chdir("frag_details") - tmp = np.array([data[0], data[i]]) - np.savetxt(head[i] + ".dat", tmp) + if (0): + tmp = np.array([data[0], data[i]]) + np.savetxt(head[i] + ".dat", tmp) + if (1): + o = open(head[i] + ".csv", "w") + for j in range(len(data[0])): + if j%1 == 0: + o.write("%.4f, %.4f\n"%(data[0][j], data[i][j])) + o.close() os.chdir("..") #plot the temperature diff --git a/tools/vasp/get_potcar.py b/tools/vasp/get_potcar.py index b7a9b55..a121512 100644 --- a/tools/vasp/get_potcar.py +++ b/tools/vasp/get_potcar.py @@ -24,7 +24,7 @@ POT = {"N":"N", "O":"O", "H":"H", "C":"C", "Li":"Li", "S":"S", "Ti":"Ti", "P":"P", "Ca":"Ca_pv", "Al":"Al", "Cu":"Cu", "Na":"Na", "Cl":"Cl", "Cr":"Cr", "Ga":"Ga", "Br":"Br", "D": "H", "Si": "Si", "Ni": "Ni", "Pt":"Pt"} -POT_DATA_BASE = "/project/source/VASP/vasp.5.2/potcar/potpaw_PBE" +POT_DATA_BASE = "/project/source/VASP/vasp.5.3.5/potcar/potpaw_PBE" o = open("POTCAR", "w") a = Poscar("POSCAR")