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14,694 Commits 9 Branches 198 Tags 1.1 GiB
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14694 Commits

Author SHA1 Message Date
Richard Berger 206d349d5b Simplify DetectBuildSystemConflict CMake utility 2018-06-28 14:16:56 -04:00
Richard Berger e2c03f0596 Simplify build system conflict checks 
- removes redundant code for conflict checks
- updates and expands original check to report fatal error instead of ignoring
  files
- removes obsolete DetectAndRemovePackageHeader and RemovePackageHeader utility
  functions which are no longer needed
- adds utility function DetectBuildSystemConflict, which loops over files and
  reports an error if they exist in the lammps src directory.
- updates definition of LAMMPS_SOURCE_DIR, LAMMPS_LIB_SOURCE_DIR and
  LAMMPS_LIB_BINARY_DIR to be absolute paths. This improves instructions in
  error messages
 2018-06-25 03:09:42 -04:00
Axel Kohlmeyer 62984c1de0 small tweaks: improve messages and comments 2018-06-22 08:02:17 -04:00
Axel Kohlmeyer 04d040b863 update make purge list and fix checking for styles and installed package files in cmake 2018-06-22 07:57:03 -04:00
Steve Plimpton f0a2c57401
Merge pull request #959 from rbberger/cmake_documentation 
Expand cmake documentation
 2018-06-21 13:57:48 -06:00
Richard Berger 4ca3d30db7 Add BUILD_MPI and BUILD_OMP in cmake docs 2018-06-21 14:45:00 -04:00
Richard Berger 65c895721f Update README.md to reflect change ENABLE_* to PKG_* 2018-06-21 12:32:46 -04:00
Richard Berger bfacfc46be Add TOC to README.md 2018-06-21 12:32:46 -04:00
Richard Berger 919d95d375 Fill in package descriptions 2018-06-21 12:32:46 -04:00
Richard Berger 258185690d Fixup GitHub markup version 2018-06-21 12:32:46 -04:00
Richard Berger cea0227f14 Expand CMake build documentation 2018-06-21 12:32:32 -04:00
Steve Plimpton 3e58ebea4f
Merge pull request #957 from akohlmey/collected_small_fixes 
Collected small changes and bugfixes for next patch release
 2018-06-21 08:49:18 -06:00
Steve Plimpton 7a22612bea
Merge pull request #956 from cnegre/latte_examples 
Added boxrel example and simplified latte.in
 2018-06-21 08:48:56 -06:00
Steve Plimpton 9805b5d34a
Merge pull request #955 from junghans/fortran_linking 
cmake: implicit fortran libs need to linked last
 2018-06-21 08:48:26 -06:00
Axel Kohlmeyer 47482afbc1 add more thorough checks on parsing reaxff force field and signal when the lgvdw setting is correct. 2018-06-20 15:47:32 -04:00
Axel Kohlmeyer 7d3a549de9 remove entries that are not compatible with lgvdw yes and not included in the publication 
closes #876
 2018-06-20 14:16:34 -04:00
Axel Kohlmeyer 036647c102 correct sign of virial tally in fix smd. issue reported by Dinesh SD on lammps-users 2018-06-19 16:19:37 -04:00
Christian F. A. Negre 37b901eadb Added boxrel example and simplified latte.in 2018-06-19 11:12:28 -06:00
Christoph Junghans 5a3ef99272 cmake: implicit fortran libs need to linked last 2018-06-18 16:11:31 -06:00
Steve Plimpton 03a7d1cd5d
Merge pull request #933 from rtoijala/fix_dt_reset_energy 
Limit atom energy change in fix dt/reset
 2018-06-18 13:43:03 -06:00
Steve Plimpton 08331da93d
Merge pull request #950 from martok/subst-equal-fmt 
Add support for inline format strings to immediate variable substitution
 2018-06-18 13:42:24 -06:00
Steve Plimpton ab0f3debeb
Merge pull request #948 from martok/variable-string 
Variable style 'string' substitutes variables in definition
 2018-06-18 10:50:36 -06:00
Steve Plimpton fe14bfd1d2
Merge pull request #951 from martok/meam-diaref-fix 
Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
 2018-06-18 10:29:57 -06:00
Steve Plimpton d55c7039ee
Merge pull request #943 from Pakketeretet2/improve-manifoldforce-warning 
Improve fix manifoldforce warning
 2018-06-18 10:09:18 -06:00
Steve Plimpton 87dcef7115
Merge pull request #952 from rbberger/coverage 
Add code coverage target to CMake
 2018-06-18 10:08:31 -06:00
Steve Plimpton 7e234497ff
Merge pull request #953 from jrgissing/bond/react-update 
Bond/react update
 2018-06-18 10:08:06 -06:00
Steve Plimpton 277b43b2fd
Merge pull request #949 from jdevemy/master 
Fix the tail correction with pair_nm
 2018-06-18 10:07:26 -06:00
Steve Plimpton 6f61ed2af5
Merge pull request #938 from akohlmey/collected-bugfixes 
Collected bugfixes and updates
 2018-06-18 10:06:55 -06:00
Steve Plimpton 16cc613993
Merge pull request #920 from junghans/mscg 
cmake: add DOWNLOAD_MSCG option
 2018-06-18 10:06:16 -06:00
jrgissing 3750e0a427 resolve newton setting and parallel disparities, improve syntax error catching 2018-06-16 11:13:52 -06:00
Jacob Gissinger 40c4461a78
Merge pull request #17 from lammps/master 
rebase
 2018-06-15 23:26:01 -06:00
Richard Berger d830fc2301 Inline find_program() for gcovr 2018-06-16 00:40:10 -04:00
Axel Kohlmeyer 3411b0e576 add more code owners 2018-06-15 18:03:15 -04:00
Richard Berger 47458f1ca0 Add code coverage target to CMake 2018-06-15 17:57:33 -04:00
Axel Kohlmeyer c4bcb7e73d mention requirement to come after the box creation in Restrictions section 2018-06-15 17:52:54 -04:00
Axel Kohlmeyer 18b543179c fix typo 2018-06-15 17:47:23 -04:00
Axel Kohlmeyer 14c4438a72 update docs to reflect the state of reserving space for topology info with molecule files 2018-06-15 17:46:09 -04:00
Axel Kohlmeyer acd20512f0 require that box is defined before molecule command is issued 2018-06-15 17:40:14 -04:00
Axel Kohlmeyer 5fcdfe6dcb describe the use of wildcards for adapting ranges of bond types 2018-06-15 17:35:43 -04:00
Axel Kohlmeyer 7c9afc1be2 change warning and move it do init() as discussed in PR #943 2018-06-15 17:27:23 -04:00
Axel Kohlmeyer fe483a769f update makefiles in lib/linalg to support .F files in addition to .f files 2018-06-15 15:35:34 -04:00
Axel Kohlmeyer f312fbfe32 update Install.py to use a specific numbered release version instead of master 2018-06-15 15:16:10 -04:00
Sebastian Hütter f68c6dddb8 Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang 2018-06-15 12:33:38 +02:00
Sebastian Hütter c5b51df06e Add support for inline format strings to immediate variable substitution 2018-06-14 14:17:37 +02:00
Julien Devemy 479cc9424d C include 2018-06-14 13:57:10 +02:00
Julien Devemy 673202d05f Bugfix for pair_nm and tail correction 2018-06-14 13:44:55 +02:00
Sebastian Hütter 3e79296dcf Variable style 'string' substitutes variables in definition 2018-06-14 13:10:08 +02:00
Steve Plimpton fcf9ed0fc2
Merge pull request #946 from b-v/patch-1 
Update README.md
 2018-06-13 13:01:15 -06:00
Steve Plimpton 661848139c
Merge pull request #926 from ndtrung81/gpu-updates 
some updates to the GPU package
 2018-06-13 12:57:01 -06:00
b-v 12d8370ec5
Update README.md 2018-06-12 23:03:33 +01:00