Merge pull request #1347 from akohlmey/collected-small-fixes (a4e58087) · Commits · 郑智淋 / lammps

.github/ISSUE_TEMPLATE/generic.md

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		---
		name: Generic Issue
		about: For issues that do not fit any of the other categories
		title: "_Replace With a Descriptive Title_"
		labels:
		assignees: ''

		---

		Summary

		_Please provide a clear and concise description of what this issue report is about._

		LAMMPS Version and Platform

		_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_

		Details

		_Please explain the issue in detail here_

.github/ISSUE_TEMPLATE/help_request.md

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		---
		name: Request for Help
		about: "Don't post help requests here, email the lammps-users mailing list"
		title: ""
		labels: invalid
		assignees: ''

		---

		Please do not post requests for help (e.g. with installing or using LAMMPS) here.
		Instead send an e-mail to the lammps-users mailing list.

		This issue tracker is for tracking LAMMPS development related issues only.

		Thanks for your cooperation.

.github/PULL_REQUEST_TEMPLATE.md

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		@@ -8,14 +8,11 @@ __If this addresses an open GitHub Issue, mention the issue number here. Use the

		Author(s)

		_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc.) for the corresponding author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this code. now and in the future_
		_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the corresponding author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code._

		Licensing

		By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under the GNU General Public License version 2.

		_Please complete the following statement by adding "yes" or "no":_
		My contribution may be re-licensed as LGPL (for use of LAMMPS as a library linked to proprietary software):
		By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

		Backward Compatibility

doc/src/compute_group_group.txt

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		@@ -137,11 +137,12 @@ Not all pair styles can be evaluated in a pairwise mode as required by
		this compute. For example, 3-body and other many-body potentials,
		such as "Tersoff"_pair_tersoff.html and
		"Stillinger-Weber"_pair_sw.html cannot be used. "EAM"_pair_eam.html
		potentials only include the pair potential portion of the EAM
		interaction when used by this compute, not the embedding term.
		potentials will re-use previously computed embedding term contributions,
		so the computed pairwise forces and energies are based on the whole
		system and not valid if particles have been moved since.

		Not all Kspace styles support calculation of group/group interactions.
		The {ewald} and {pppm} styles do.
		Not all "Kspace styles"_kspace_style.html support the calculation of
		group/group interactions. The regular {ewald} and {pppm} styles do.

		[Related commands:] none

examples/USER/qtb/methane_qbmsst/methane_qtb.mod

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		@@ -38,8 +38,9 @@ mass 2 1.007970

		## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
		#Pair Potentials
		pair_style reax 10.0 1 1 1.0e-6
		pair_coeff * * ffield.reax 1 2
		pair_style reax/c NULL
		pair_coeff * * ffield.reax C H
		fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

		#Neighbor Style
		neighbor 2.5 bin

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