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add more extensive whitespace checking for fortran and unittests

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This commit is contained in:
Axel Kohlmeyer
2022-10-04 04:11:39 -04:00
parent d7d2802061
commit bc6e42a610
12 changed files with 123 additions and 121 deletions
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4
python/examples/mc.py
View File

@ -60,7 +60,7 @@ lmp.command("thermo_style custom step v_emin v_elast pe")
lmp.command("run 0")
x = lmp.extract_atom("x")
lmp.command("variable elast equal $e")
estart = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
# loop over Monte Carlo moves
@ -92,7 +92,7 @@ for i in range(nloop):
else:
x[iatom][0] = x0
x[iatom][1] = y0
# final energy and stats
lmp.command("variable nbuild equal nbuild")

144
python/examples/pizza/gl.py
View File

@ -3,7 +3,7 @@
#
# Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under
# certain rights in this software. This software is distributed under
# the GNU General Public License.
# for python3 compatibility
@ -19,8 +19,8 @@ g = gl(d) create OpenGL display for data in d
d = atom snapshot object (dump, data)
g.bg("black") set background color (def = "black")
g.size(N) set image size to NxN
g.size(N,M) set image size to NxM
g.size(N) set image size to NxN
g.size(N,M) set image size to NxM
g.rotate(60,135) view from z theta and azimuthal phi (def = 60,30)
g.shift(x,y) translate by x,y pixels in view window (def = 0,0)
g.zoom(0.5) scale image by factor (def = 1)
@ -30,7 +30,7 @@ g.box(0/1/2,"red",4) set box edge thickness
g.file = "image" file prefix for created images (def = "image")
g.show(N) show image of snapshot at timestep N
g.all() make images of all selected snapshots
g.all(P) images of all, start file label at P
g.all(N,M,P) make M images of snapshot N, start label at P
@ -43,12 +43,12 @@ g.pan() no pan during all() (default)
g.select = "$x > %g*3.0" string to pass to d.aselect.test() during all()
g.select = "" no extra aselect (default)
%g varies from 0.0 to 1.0 from beginning to end of all()
g.acol(2,"green") set atom colors by atom type (1-N)
g.acol([2,4],["red","blue"]) 1st arg = one type or list of types
g.acol(0,"blue") 2nd arg = one color or list of colors
g.acol(2,"green") set atom colors by atom type (1-N)
g.acol([2,4],["red","blue"]) 1st arg = one type or list of types
g.acol(0,"blue") 2nd arg = one color or list of colors
g.acol(range(20),["red","blue"]) if list lengths unequal, interpolate
g.acol(range(10),"loop") assign colors in loop, randomly ordered
@ -58,23 +58,23 @@ g.acol(range(10),"loop") assign colors in loop, randomly ordered
g.arad([1,2],[0.5,0.3]) set atom radii, same rules as acol()
g.bcol() set bond color, same args as acol()
g.brad() set bond thickness, same args as arad()
g.bcol() set bond color, same args as acol()
g.brad() set bond thickness, same args as arad()
g.tcol() set triangle color, same args as acol()
g.tfill() set triangle fill, 0 fill, 1 line, 2 both
g.tcol() set triangle color, same args as acol()
g.tfill() set triangle fill, 0 fill, 1 line, 2 both
g.lcol() set line color, same args as acol()
g.lrad() set line thickness, same args as arad()
g.adef() set atom/bond/tri/line properties to default
g.bdef() default = "loop" for colors, 0.45 for radii
g.tdef() default = 0.25 for bond/line thickness
g.ldef() default = 0 fill
g.bdef() default = "loop" for colors, 0.45 for radii
g.tdef() default = 0.25 for bond/line thickness
g.ldef() default = 0 fill
by default 100 types are assigned
if atom/bond/tri/line has type > # defined properties, is an error
from vizinfo import colors access color list
print(colors) list defined color names and RGB values
colors["nickname"] = [R,G,B] set new RGB values from 0 to 255
@ -148,7 +148,7 @@ class gl:
self.azphi = 30
self.scale = 1.0
self.xshift = self.yshift = 0
self.file = "image"
self.boxflag = 0
self.bxcol = [1,1,0]
@ -165,7 +165,7 @@ class gl:
self.nsides = 10
self.theta_amplify = 2
self.shiny = 2
self.clipflag = 0
self.clipxlo = self.clipylo = self.clipzlo = 0.0
self.clipxhi = self.clipyhi = self.clipzhi = 1.0
@ -189,7 +189,7 @@ class gl:
self.bdef()
self.tdef()
self.ldef()
self.center = 3*[0]
self.view = 3*[0]
self.up = 3*[0]
@ -211,7 +211,7 @@ class gl:
if not ynew: self.ypixels = self.xpixels
else: self.ypixels = ynew
self.create_window()
# --------------------------------------------------------------------
def axis(self,value):
@ -223,7 +223,7 @@ class gl:
def create_window(self):
if self.root: self.root.destroy()
from __main__ import tkroot
self.root = Toplevel(tkroot)
self.root.title('Pizza.py gl tool')
@ -232,7 +232,7 @@ class gl:
double=1,depth=1)
self.w.pack(expand=YES)
# self.w.pack(expand=YES,fill=BOTH)
glViewport(0,0,self.xpixels,self.ypixels)
glEnable(GL_LIGHTING);
glEnable(GL_LIGHT0);
@ -247,7 +247,7 @@ class gl:
self.w.parent = self
self.w.tkRedraw()
tkroot.update_idletasks() # force window to appear
# --------------------------------------------------------------------
def clip(self,which,value):
@ -314,7 +314,7 @@ class gl:
self.up[1] = sin(pi*self.azphi/180)
self.up[2] = 0.0
else:
dot = self.view[2] # dot = (0,0,1) . view
dot = self.view[2] # dot = (0,0,1) . view
self.up[0] = -dot*self.view[0] # up projected onto v = dot * v
self.up[1] = -dot*self.view[1] # up perp to v = up - dot * v
self.up[2] = 1.0 - dot*self.view[2]
@ -325,7 +325,7 @@ class gl:
# --------------------------------------------------------------------
# reset ztheta,azphi and thus view,up.right
# called as function from Pizza.py
def rotate(self,ztheta,azphi):
self.ztheta = ztheta
self.azphi = azphi
@ -366,11 +366,11 @@ class gl:
# rotate view,up around axis of rotation = old x new
# right = up x view
# reset ztheta,azphi from view
def mouse_rotate(self,xnew,ynew,xold,yold):
# change y pixels to measure from bottom of window instead of top
yold = self.ypixels - yold
ynew = self.ypixels - ynew
@ -407,7 +407,7 @@ class gl:
axis[1] = rot[0]*self.right[1] + rot[1]*self.up[1] + rot[2]*self.view[1]
axis[2] = rot[0]*self.right[2] + rot[1]*self.up[2] + rot[2]*self.view[2]
axis = vecnorm(axis)
# view is changed by (axis x view) scaled by theta
# up is changed by (axis x up) scaled by theta
# force up to be perp to view via up_perp = up - (up . view) view
@ -468,14 +468,14 @@ class gl:
# output: eye = distance to view scene from
# xto,yto,zto = point to look to
# xfrom,yfrom,zfrom = point to look from
def setview(self):
if not self.ready: return # no distance since no scene yet
self.eye = 3 * self.distance / self.scale
xfactor = 0.5*self.eye*self.xshift/self.xpixels
yfactor = 0.5*self.eye*self.yshift/self.ypixels
self.xto = self.center[0] - xfactor*self.right[0] - yfactor*self.up[0]
self.yto = self.center[1] - xfactor*self.right[1] - yfactor*self.up[1]
self.zto = self.center[2] - xfactor*self.right[2] - yfactor*self.up[2]
@ -486,7 +486,7 @@ class gl:
# --------------------------------------------------------------------
# box attributes, also used for triangle lines
def box(self,*args):
self.boxflag = args[0]
if len(args) > 1:
@ -500,7 +500,7 @@ class gl:
# --------------------------------------------------------------------
# grab all selected snapshots from data object
# add GL-specific info to each bond
def reload(self):
print("Loading data into gl tool ...")
data = self.data
@ -529,7 +529,7 @@ class gl:
self.bondframes.append(bonds)
self.triframes.append(tris)
self.lineframes.append(lines)
print(time,end='')
sys.stdout.flush()
print()
@ -545,11 +545,11 @@ class gl:
def nolabel(self):
self.cachelist = -self.cachelist
self.labels = []
# --------------------------------------------------------------------
# show a single snapshot
# distance from snapshot box or max box for all selected steps
def show(self,ntime):
data = self.data
which = data.findtime(ntime)
@ -571,7 +571,7 @@ class gl:
self.cachelist = -self.cachelist
self.w.tkRedraw()
self.save()
# --------------------------------------------------------------------
def pan(self,*list):
@ -584,7 +584,7 @@ class gl:
self.ztheta_stop = list[3]
self.azphi_stop = list[4]
self.scale_stop = list[5]
# --------------------------------------------------------------------
def all(self,*list):
@ -615,7 +615,7 @@ class gl:
if flag == -1: break
fraction = float(i) / (ncount-1)
if self.select != "":
newstr = self.select % fraction
data.aselect.test(newstr,time)
@ -653,7 +653,7 @@ class gl:
self.cachelist = -self.cachelist
self.w.tkRedraw()
self.save(file)
print(time,end='')
sys.stdout.flush()
i += 1
@ -731,19 +731,19 @@ class gl:
# --------------------------------------------------------------------
# draw the GL scene
def redraw(self,o):
# clear window to background color
glClearColor(self.bgcol[0],self.bgcol[1],self.bgcol[2],0)
glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT)
# not ready if no scene yet
if not self.ready: return
# set view from eye, distance, 3 lookat vectors (from,to,up)
glMatrixMode(GL_PROJECTION)
glLoadIdentity()
if self.orthoflag:
@ -759,14 +759,14 @@ class gl:
# draw scene from display list if caching allowed and list hasn't changed
# else redraw and store as new display list if caching allowed
if self.cache and self.cachelist > 0: glCallList(self.cachelist);
else:
if self.cache:
if self.cachelist < 0: glDeleteLists(-self.cachelist,1)
self.cachelist = glGenLists(1)
glNewList(self.cachelist,GL_COMPILE_AND_EXECUTE)
# draw box, clip-box, xyz axes, lines
glDisable(GL_LIGHTING)
@ -842,7 +842,7 @@ class gl:
if self.tridraw:
fillflag = self.vizinfo.tfill[int(self.tridraw[0][1])]
if fillflag != 1:
if fillflag:
glEnable(GL_POLYGON_OFFSET_FILL)
@ -921,7 +921,7 @@ class gl:
gluCylinder(obj,rad,rad,bond[10],self.nsides,self.nsides)
glPopMatrix()
if self.tridraw:
if self.tridraw:
fillflag = self.vizinfo.tfill[int(self.tridraw[0][1])]
if fillflag != 1:
@ -975,7 +975,7 @@ class gl:
glEnd()
glEnable(GL_LIGHTING)
glPolygonMode(GL_FRONT_AND_BACK,GL_FILL)
if self.cache: glEndList()
glFlush()
@ -983,16 +983,16 @@ class gl:
# --------------------------------------------------------------------
# make new call list for each atom type
# called when atom color/rad/quality is changed
def make_atom_calllist(self):
# extend calllist array if necessary
if self.vizinfo.nacolor > self.nclist:
for i in range(self.vizinfo.nacolor-self.nclist): self.calllist.append(0)
self.nclist = self.vizinfo.nacolor
# create new calllist for each atom type
for itype in xrange(1,self.vizinfo.nacolor+1):
if self.calllist[itype]: glDeleteLists(self.calllist[itype],1)
ilist = glGenLists(1)
@ -1001,12 +1001,12 @@ class gl:
red,green,blue = self.vizinfo.acolor[itype]
rad = self.vizinfo.arad[itype]
glColor3f(red,green,blue);
# glPointSize(10.0*rad)
# glBegin(GL_POINTS)
# glVertex3f(0.0,0.0,0.0)
# glEnd()
glMaterialfv(GL_FRONT,GL_EMISSION,[red,green,blue,1.0]);
glMaterialf(GL_FRONT,GL_SHININESS,self.shiny);
glutSolidSphere(rad,self.nslices,self.nstacks)
@ -1015,7 +1015,7 @@ class gl:
# --------------------------------------------------------------------
# augment bond info returned by viz() with info needed for GL draw
# info = length, theta, -dy, dx for bond orientation
def bonds_augment(self,bonds):
for bond in bonds:
dx = bond[5] - bond[2]
@ -1046,7 +1046,7 @@ class gl:
glLineWidth(self.bxthick)
glColor3f(self.bxcol[0],self.bxcol[1],self.bxcol[2])
glBegin(GL_LINE_LOOP)
glVertex3f(xlo,ylo,zlo)
glVertex3f(xhi,ylo,zlo)
@ -1081,7 +1081,7 @@ class gl:
if yhi-ylo > delta: delta = yhi-ylo
if zhi-zlo > delta: delta = zhi-zlo
delta *= 0.1
glLineWidth(self.bxthick)
glBegin(GL_LINES)
@ -1100,7 +1100,7 @@ class gl:
def save(self,file=None):
self.w.update() # force image on screen to be current before saving it
pstring = glReadPixels(0,0,self.xpixels,self.ypixels,
GL_RGBA,GL_UNSIGNED_BYTE)
snapshot = Image.fromstring("RGBA",(self.xpixels,self.ypixels),pstring)
@ -1110,14 +1110,14 @@ class gl:
snapshot.save(file + ".png")
# --------------------------------------------------------------------
def adef(self):
self.vizinfo.setcolors("atom",range(100),"loop")
self.vizinfo.setradii("atom",range(100),0.45)
self.make_atom_calllist()
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def bdef(self):
@ -1130,14 +1130,14 @@ class gl:
def tdef(self):
self.vizinfo.setcolors("tri",range(100),"loop")
self.vizinfo.setfills("tri",range(100),0)
self.vizinfo.setfills("tri",range(100),0)
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def ldef(self):
self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setradii("line",range(100),0.25)
self.cachelist = -self.cachelist
self.w.tkRedraw()
@ -1149,29 +1149,29 @@ class gl:
self.make_atom_calllist()
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def arad(self,atypes,radii):
self.vizinfo.setradii("atom",atypes,radii)
self.vizinfo.setradii("atom",atypes,radii)
self.make_atom_calllist()
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def bcol(self,btypes,colors):
self.vizinfo.setcolors("bond",btypes,colors)
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def brad(self,btypes,radii):
self.vizinfo.setradii("bond",btypes,radii)
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def tcol(self,ttypes,colors):
@ -1210,10 +1210,10 @@ class MyOpengl(Opengl):
args = (self,master,cnf)
Opengl.__init__(*args,**kw)
Opengl.autospin_allowed = 0
# redraw Opengl scene
# call parent redraw() method
def tkRedraw(self,*dummy):
if not self.initialised: return
self.tk.call(self._w,'makecurrent')
@ -1222,7 +1222,7 @@ class MyOpengl(Opengl):
# left button translate
# access parent xshift/yshift and call parent trans() method
def tkTranslate(self,event):
dx = event.x - self.xmouse
dy = event.y - self.ymouse
@ -1242,7 +1242,7 @@ class MyOpengl(Opengl):
# right button zoom
# access parent scale and call parent zoom() method
def tkScale(self,event):
scale = 1 - 0.01 * (event.y - self.ymouse)
if scale < 0.001: scale = 0.001

28
python/examples/pizza/vizinfo.py
View File

@ -3,7 +3,7 @@
#
# Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under
# certain rights in this software. This software is distributed under
# the GNU General Public License.
# vizinfo class, not a top-level Pizza.py tool
@ -25,7 +25,7 @@ import types
class vizinfo:
"""
Information holder for Pizza.py visualization tools
acolor,bcolor,tcolor,lcolor = RGB values for each atom/bond/tri/line type
arad = radius of each atom type
brad,lrad = thickness of each bond/line type
@ -41,7 +41,7 @@ class vizinfo:
setfill() = set triangle fill factor
extend() = grow an array
"""
# --------------------------------------------------------------------
def __init__(self):
@ -57,15 +57,15 @@ class vizinfo:
self.nbcolor = self.nbrad = 0
self.ntcolor = self.ntfill = 0
self.nlcolor = self.nlrad = 0
# --------------------------------------------------------------------
# set color RGB for which = atoms, bonds, triangles
def setcolors(self,which,ids,rgbs):
# convert args into lists if single values
# if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0:
if which == "atom": ids = range(self.nacolor)
if which == "bond": ids = range(self.nbcolor)
@ -101,11 +101,11 @@ class vizinfo:
if max(ids) > self.nlcolor:
self.nlcolor = self.extend(self.lcolor,max(ids))
self.nlcolor = self.extend(self.lrad,max(ids))
# set color for each type
# if list lengths match, set directly, else interpolate
# convert final color from 0-255 to 0.0-1.0
ntypes = len(ids)
nrgbs = len(rgbs)
@ -135,7 +135,7 @@ class vizinfo:
if which == "bond": self.bcolor[id] = color
if which == "tri": self.tcolor[id] = color
if which == "line": self.lcolor[id] = color
# --------------------------------------------------------------------
# set radii for which = atoms, bonds, lines
@ -143,7 +143,7 @@ class vizinfo:
# convert args into lists if single values
# if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0:
if which == "atom": ids = range(self.narad)
if which == "bond": ids = range(self.nbrad)
@ -199,16 +199,16 @@ class vizinfo:
if which == "atom": self.arad[id] = rad
if which == "bond": self.brad[id] = rad
if which == "line": self.lrad[id] = rad
# --------------------------------------------------------------------
# set triangle fill style
# 0 = fill only, 1 = line only, 2 = fill and line
def setfills(self,which,ids,fills):
# convert args into lists if single values
# if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0:
ids = range(self.ntfill)
if type(ids) is not types.ListType and type(ids) is not types.TupleType:
@ -237,7 +237,7 @@ class vizinfo:
for i in range(len(ids)): self.tfill[ids[i]] = int(fills[i])
else:
for id in ids: self.tfill[id] = int(fills[0])
# --------------------------------------------------------------------
def extend(self,array,n):

40
python/examples/pizza/vmd.py
View File

@ -3,7 +3,7 @@
#
# Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under
# certain rights in this software. This software is distributed under
# the GNU General Public License.
# for python3 compatibility
@ -20,24 +20,24 @@ from __future__ import print_function
oneline = "Control VMD from python"
docstr = """
v = vmd() start up VMD
v.stop() shut down VMD instance
v.clear() delete all visualizations
v = vmd() start up VMD
v.stop() shut down VMD instance
v.clear() delete all visualizations
v.rep(style) set default representation style. One of
(Lines|VDW|Licorice|DynamicBonds|Points|CPK)
v.new(file[,type]) load new file (default file type 'lammpstrj')
v.rep(style) set default representation style. One of
(Lines|VDW|Licorice|DynamicBonds|Points|CPK)
v.new(file[,type]) load new file (default file type 'lammpstrj')
v.data(file[,atomstyle]) load new data file (default atom style 'full')
v.replace(file[,type]) replace current frames with new file
v.append(file[,type]) append file to current frame(s)
v.replace(file[,type]) replace current frames with new file
v.append(file[,type]) append file to current frame(s)
v.set(snap,x,y,z,(True|False)) set coordinates from a pizza.py snapshot to new or current frame
v.frame(frame) set current frame
v.flush() flush pending input to VMD and update GUI
v.read(file) read Tcl script file (e.g. saved state)
v.enter() enter interactive shell
v.debug([True|False]) display generated VMD script commands?
v.frame(frame) set current frame
v.flush() flush pending input to VMD and update GUI
v.read(file) read Tcl script file (e.g. saved state)
v.enter() enter interactive shell
v.debug([True|False]) display generated VMD script commands?
"""
# History
@ -71,7 +71,7 @@ except ImportError:
# Class definition
class vmd:
# --------------------------------------------------------------------
def __init__(self):
@ -103,7 +103,7 @@ class vmd:
# open pipe to vmd and wait until we have a prompt
self.VMD = pexpect.spawn(self.vmdexe)
self.VMD.expect('vmd >')
# --------------------------------------------------------------------
# post command to vmd and wait until the prompt returns.
def __call__(self,command):
@ -113,7 +113,7 @@ class vmd:
if self.debugme:
print("call+result:"+self.VMD.before)
return
# --------------------------------------------------------------------
# exit VMD
def stop(self):
@ -198,7 +198,7 @@ class vmd:
self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all')
self.__call__('foreach mol [molinfo list] { molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}')
self.flush()
# --------------------------------------------------------------------
# replace all frames of a molecule with those from a given file
def update(self,filename,filetype='lammpstrj'):
@ -209,7 +209,7 @@ class vmd:
self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all')
self.__call__('foreach mol [molinfo list] {molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}')
self.flush()
# --------------------------------------------------------------------
# add or overwrite coordinates with coordinates in a snapshot
def set(self,snap,x,y,z,append=True):

2
python/examples/pylammps/elastic/README
View File

@ -1,4 +1,4 @@
conversion of lammps scripts to python code using PyLammps interface
Example for elastic.py
Example for elastic.py
python elastic.py Au.data EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 Au

6
python/examples/split.py
View File

@ -32,7 +32,7 @@ nprocs = comm.Get_size()
if me < nprocs // 2: color = 0
else: color = 1
split = comm.Split(color,key=0)
if color == 0:
@ -69,12 +69,12 @@ else:
# could run a 2nd calculation on second partition
# with different LAMMPS instance or another code
# in this case, just sleep on second partition
import time
time.sleep(2)
print("Calculation on partition 1 complete")
# shutdown mpi4py
comm.Barrier()
MPI.Finalize()

2
python/examples/viz_gl.py
View File

@ -50,7 +50,7 @@ ntimestep = 0
if me == 0:
tkroot = None
try:
try:
import Tkinter
except:
import tkinter as Tkinter

4
python/examples/viz_pymol.py
View File

@ -63,7 +63,7 @@ if me == 0:
p.single(ntimestep)
pm.load("tmp.pdb")
pm.show("spheres","tmp")
# run nfreq steps at a time w/out pre/post, read dump snapshot, display it
while ntimestep < nsteps:
@ -75,7 +75,7 @@ while ntimestep < nsteps:
p.single(ntimestep)
pm.load("tmp.pdb")
pm.forward()
lmp.command("run 0 pre no post yes")
# uncomment if running in parallel via mpi4py

4
tools/coding_standard/whitespace.py
View File

@ -24,11 +24,13 @@ include:
- cmake/**
- doc
- doc/src/**
- python
- fortran/**
- python/**
- src/**
- lib/**
- tools/coding_standard
- tools/python
- unittest/**
exclude:
- lib/colvars/Install.py
- lib/gpu/geryon/file_to_cstr.sh

4
unittest/fortran/test_fortran_extract_variable.f90
View File

@ -100,7 +100,7 @@ FUNCTION f_lammps_with_C_args(argc, argv) BIND(C)
TYPE(c_ptr), INTENT(IN), VALUE :: str
INTEGER(c_size_t) :: c_strlen
END FUNCTION c_strlen
END INTERFACE
END INTERFACE
CALL C_F_POINTER(argv, Fargv, [argc])
DO i = 1, argc
@ -111,7 +111,7 @@ FUNCTION f_lammps_with_C_args(argc, argv) BIND(C)
args(i)(j:j) = Cstr(j)
END FORALL
END DO
lmp = lammps(args)
f_lammps_with_C_args = lmp%handle
END FUNCTION f_lammps_with_C_args

2
unittest/tools/test_lammps_shell.py
View File

@ -138,7 +138,7 @@ class LammpsShell(unittest.TestCase):
for line in lines:
if line.startswith('LAMMPS Shell>'): break
idx += 1
self.assertEqual(lines[idx+4],"dimension 2")
self.assertEqual(lines[idx+6],"units real")
self.assertEqual(lines[idx+8],"dimension 2")

4
unittest/utils/testshared.c
View File

@ -16,5 +16,5 @@ double some_double_function(double arg1, int arg2)
return sum;
}