19f81e0802
Add library functions for accessing LAMMPS configuration
2018-06-25 23:56:18 -04:00
35f5a685f6
small change to preempt a possible merge conflict
2018-06-22 08:19:49 -04:00
92f0f19df6
make info config output of compile time defines consistent with lmp_<machine> -h
2018-06-22 07:26:33 -04:00
dcdc7877a4
make compile time output more consistent and complete
2018-06-22 07:05:09 -04:00
2f11f2d7b2
query compile time settings in Info class
2018-06-22 06:59:09 -04:00
e25b6c81ee
use a more conventional way to generate and include the lmpinstalledpkgs.h file
2018-06-22 06:58:31 -04:00
80cca7c4c1
make has_XXX_support functions static, so they can be called without having to create an instance of Info, which requires a fully instantiation of the LAMMPS and Pointers classes
2018-06-22 06:57:05 -04:00
7da8e69b45
add code to create lmpinstalledpkgs.h file with cmake
2018-06-21 19:08:09 -04:00
e8e1349da4
make the list of installed packages a static const class member of the LAMMPS class
...
through this change, the list of packages becomes accessible for the
library interface and the python wrapper, e.g. to check whether a
prerequisite packages is installed (simpler/faster for quick highlevel
check than having to try instantiating a specific style).
2018-06-21 19:07:16 -04:00
9f3cb83fb3
use a list instead of a string to store the names of installed packages
2018-06-20 17:57:17 -04:00
9f3fae1c47
record 3d-FFT array packaging algorithm
2018-06-20 17:23:37 -04:00
0e603493af
fix bug that made compilation fail with no packages installed
2018-06-20 17:23:37 -04:00
7f0c88c74b
refactor the gathering of compile time settings after discussion with @sjplimp
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- remove feature to record the compilation time and date
- remove 'echo -n' based "progress bar"
- update output format for "lmp_machine -h" to be consistent with help output
- move generation of lmpinstalledpkgs.h to be a separate target depending on
all sources and headers in src folder. this way it is only regenerated
when files are modified or packages installed
2018-06-20 17:23:37 -04:00
1f770a6a8f
print information about serial/parallel and MPI version for known libraries
2018-06-20 17:23:37 -04:00
596acaf4d2
give visual feedback on when the compile starts since gathering the package information can take time
2018-06-20 17:23:37 -04:00
472a1a501d
add lmpinstalledpks.h to the list of purgable files
2018-06-20 17:23:37 -04:00
eb485afc45
fix logic bug that would not create lmpinstalledpkgs.h when there was none
2018-06-20 17:23:37 -04:00
4265e68ff8
record installed packages
2018-06-20 17:23:37 -04:00
90f0586c9e
include compilation date as an example for embedding info, that is not a define
2018-06-20 17:23:37 -04:00
c371ce1005
include date when LAMMPS was compiled
2018-06-20 17:23:37 -04:00
e3a528a493
report compile time options (-DLAMMPS_XXX) in help output and info config
2018-06-20 17:23:37 -04:00
03a7d1cd5d
Merge pull request #933 from rtoijala/fix_dt_reset_energy
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Limit atom energy change in fix dt/reset
2018-06-18 13:43:03 -06:00
08331da93d
Merge pull request #950 from martok/subst-equal-fmt
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Add support for inline format strings to immediate variable substitution
2018-06-18 13:42:24 -06:00
ab0f3debeb
Merge pull request #948 from martok/variable-string
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Variable style 'string' substitutes variables in definition
2018-06-18 10:50:36 -06:00
fe14bfd1d2
Merge pull request #951 from martok/meam-diaref-fix
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Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
2018-06-18 10:29:57 -06:00
d55c7039ee
Merge pull request #943 from Pakketeretet2/improve-manifoldforce-warning
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Improve fix manifoldforce warning
2018-06-18 10:09:18 -06:00
87dcef7115
Merge pull request #952 from rbberger/coverage
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Add code coverage target to CMake
2018-06-18 10:08:31 -06:00
7e234497ff
Merge pull request #953 from jrgissing/bond/react-update
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Bond/react update
2018-06-18 10:08:06 -06:00
277b43b2fd
Merge pull request #949 from jdevemy/master
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Fix the tail correction with pair_nm
2018-06-18 10:07:26 -06:00
6f61ed2af5
Merge pull request #938 from akohlmey/collected-bugfixes
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Collected bugfixes and updates
2018-06-18 10:06:55 -06:00
16cc613993
Merge pull request #920 from junghans/mscg
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cmake: add DOWNLOAD_MSCG option
2018-06-18 10:06:16 -06:00
3750e0a427
resolve newton setting and parallel disparities, improve syntax error catching
2018-06-16 11:13:52 -06:00
40c4461a78
Merge pull request #17 from lammps/master
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rebase
2018-06-15 23:26:01 -06:00
d830fc2301
Inline find_program() for gcovr
2018-06-16 00:40:10 -04:00
3411b0e576
add more code owners
2018-06-15 18:03:15 -04:00
47458f1ca0
Add code coverage target to CMake
2018-06-15 17:57:33 -04:00
c4bcb7e73d
mention requirement to come after the box creation in Restrictions section
2018-06-15 17:52:54 -04:00
18b543179c
fix typo
2018-06-15 17:47:23 -04:00
14c4438a72
update docs to reflect the state of reserving space for topology info with molecule files
2018-06-15 17:46:09 -04:00
acd20512f0
require that box is defined before molecule command is issued
2018-06-15 17:40:14 -04:00
5fcdfe6dcb
describe the use of wildcards for adapting ranges of bond types
2018-06-15 17:35:43 -04:00
7c9afc1be2
change warning and move it do init() as discussed in PR #943
2018-06-15 17:27:23 -04:00
fe483a769f
update makefiles in lib/linalg to support .F files in addition to .f files
2018-06-15 15:35:34 -04:00
f312fbfe32
update Install.py to use a specific numbered release version instead of master
2018-06-15 15:16:10 -04:00
f68c6dddb8
Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
2018-06-15 12:33:38 +02:00
c5b51df06e
Add support for inline format strings to immediate variable substitution
2018-06-14 14:17:37 +02:00
479cc9424d
C include
2018-06-14 13:57:10 +02:00
673202d05f
Bugfix for pair_nm and tail correction
2018-06-14 13:44:55 +02:00
3e79296dcf
Variable style 'string' substitutes variables in definition
2018-06-14 13:10:08 +02:00
fcf9ed0fc2
Merge pull request #946 from b-v/patch-1
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Update README.md
2018-06-13 13:01:15 -06:00
