Merge pull request #631 from akohlmey/small-fixes-and-updates (6195b3c0) · Commits · 郑智淋 / lammps

src/write_dump.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include "dump.h"
		#include "dump_image.h"
		#include "atom.h"
		#include "comm.h"
		#include "group.h"
		#include "input.h"
		#include "update.h"
		@@ -76,7 +77,7 @@ void WriteDump::command(int narg, char **arg)
		if (strcmp(arg[1],"cfg") == 0)
		((DumpCFG *) dump)->multifile_override = 1;

		if (update->first_update == 0)
		if ((update->first_update == 0) && (comm->me == 0))
		error->warning(FLERR,"Calling write_dump before a full system init.");

		dump->init();

+13 −4

Original line number	Diff line number	Diff line
		@@ -23,7 +23,15 @@ def main():
		section_name = ''
		if len(sys.argv) == 3:
		section_name = sys.argv[1]
		module_name = sys.argv[2].rstrip('.py')
		bond_pattern_module_name = sys.argv[2]
		# If the file name ends in ".py", then strip off this suffix.
		# The next line does not work. Too lazy do care why.
		# bond_pattern_module_name=bond_pattern_module_name.rstrip('.py')
		# Do this instead
		pc = bond_pattern_module_name.rfind('.py')
		if pc != -1:
		bond_pattern_module_name = bond_pattern_module_name[0:pc]

		else:
		sys.stderr.write('Usage Example:\n\n'
		' ' + g_program_name + ' Angles nbody_angles.py < angles.txt > new_angles.txt\n\n'
		@@ -41,8 +49,9 @@ def main():
		# Load that now.

		# search locations
		package_opts = [[module_name, __package__],
		['nbody_alt_symmetry.'+module_name, __package__]]
		package_opts = [[bond_pattern_module_name, __package__],
		['nbody_alt_symmetry.'+bond_pattern_module_name,
		__package__]]

		if __package__:
		for i, _ in enumerate(package_opts):
		@@ -59,7 +68,7 @@ def main():

		if g is None:
		sys.stderr.write('Error: Unable to locate file \"' +
		module_name + '\"\n'
		bond_pattern_module_name + '\"\n'
		' (Did you mispell the file name?\n'
		' Check the \"nbody_alternate_symmetry/\" directory.)\n')
		sys.exit(-1)

+9 −7

Original line number	Diff line number	Diff line
		@@ -14,9 +14,13 @@ setup(

		url='https://github.com/jewettaij/moltemplate',

		download_url='https://github.com/jewettaij/moltemplate/tarball/v2.2.1',
		download_url='https://github.com/jewettaij/moltemplate/archive/v2.3.7.zip',

		version='2.3.7',

		keywords=['simulation', 'LAMMPS', 'molecule editor', 'molecule builder',
		'ESPResSo'],

		keywords=['simulation', 'LAMMPS', 'molecule', 'builder', 'ESPResSo'],

		# BSD 3-Clause License:
		# - http://choosealicense.com/licenses/bsd-3-clause
		@@ -28,8 +32,7 @@ setup(
		'License :: OSI Approved :: BSD License',
		'Operating System :: MacOS :: MacOS X',
		'Operating System :: POSIX :: Linux',
		'Operating System :: Microsoft :: Windows'
		],
		'Operating System :: Microsoft :: Windows'],

		scripts=['moltemplate/scripts/moltemplate.sh',
		'moltemplate/scripts/cleanup_moltemplate.sh',
		@@ -58,13 +61,12 @@ setup(
		'raw2data.py=moltemplate.raw2data:main',
		'remove_duplicate_atoms.py=moltemplate.remove_duplicate_atoms:main',
		'remove_duplicates_nbody.py=moltemplate.remove_duplicates_nbody:main',
		'renumber_DATA_first_column.py=moltemplate.renumber_DATA_first_column:main',
		'tinkerparm2lt.py=moltemplate.tinkerparm2lt.py']},
		'renumber_DATA_first_column.py=moltemplate.renumber_DATA_first_column:main']},

		package_data={'moltemplate': ['force_fields/*.lt']},
		# install_requires=['numpy', 'scipy', 'biopython'],
		setup_requires=['pytest-runner'],
		tests_require=['pytest', 'pandas'],
		tests_require=['pytest'],
		zip_safe=True,
		include_package_data=True
		)

+1 −1

File changed.

Contains only whitespace changes.