Diffusion lammps (lammm-master-deprecated) History

History
lammm-master-deprecatedca840c0f9f10b7f385233c0…

Sep 1 2015

add test to also build the shared library when building the serial executable
ca840c0f9f10
·Axel Kohlmeyer on Sep 1 2015, 17:42.
h5md library should be compiled with -fPIC by default
e36993cc8415
·Axel Kohlmeyer on Sep 1 2015, 17:00.
document the added API of the library interface
2dcdb8e73787
·Axel Kohlmeyer on Sep 1 2015, 16:40.
expose numetical version id to library and python interface
233a9edfa848
·Axel Kohlmeyer on Sep 1 2015, 16:31.
remove excess printf() argument from loop output
a91a75bb0d7d
·Axel Kohlmeyer on Sep 1 2015, 15:26.
document new version constant variable
a7bbf3b19bf8
·Axel Kohlmeyer on Sep 1 2015, 15:25.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
94ab3a936c8b
·Axel Kohlmeyer on Sep 1 2015, 13:14.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
77ab06d3eeba
·Axel Kohlmeyer on Sep 1 2015, 12:32.
add access to Universe::numver in info and variable
f3b15d6262e4
·Axel Kohlmeyer on Sep 1 2015, 00:03.
fix bugs in version string parser and output
42c0a76c6617
·Axel Kohlmeyer on Sep 1 2015, 00:03.

Aug 31 2015

add code to compute and provide a "comparable" numeric version id in Universe
b6c07bddc68c
·Axel Kohlmeyer on Aug 31 2015, 23:42.
remove isdef() function. will be replaced with a more generic solution
b15ee604a0ac
·Axel Kohlmeyer on Aug 31 2015, 23:42.
enforce that Universe::version is readonly
bf608bb71a9a
·Axel Kohlmeyer on Aug 31 2015, 22:10.
make sure that pointer are set NULL, if not used (compute fep).
7f432adc625b
·Axel Kohlmeyer on Aug 31 2015, 20:42.
Fixing segfault in USER-FEP
5c5df8956486
·stamoor on Aug 31 2015, 18:08.
Fixing compile error in USER-OMP
14554c93af5a
·stamoor on Aug 31 2015, 17:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13972 f3b2605a-c512-4ea7…
31318401b6ca
·sjplimp on Aug 31 2015, 15:32.

Aug 30 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
b2c90eb5d58c
·Axel Kohlmeyer on Aug 30 2015, 12:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13971 f3b2605a-c512-4ea7…
4bd3fe89c88d
·sjplimp on Aug 30 2015, 00:03.
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1a435a401c17
·sjplimp on Aug 30 2015, 00:01.
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c5ff6e645042
·sjplimp on Aug 30 2015, 00:01.

Aug 29 2015

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6e4f2fdf8290
·sjplimp on Aug 29 2015, 23:58.
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21a6d444aac7
·sjplimp on Aug 29 2015, 23:58.
document "info communication" output
a25f4a52396f
·Axel Kohlmeyer on Aug 29 2015, 14:07.
adapt test inputs to "timers -> timer" command rename
02b9eeed5f18
·Axel Kohlmeyer on Aug 29 2015, 13:08.
we cannot access comm after it has been deleted
ecd3cd9dcc39
·Axel Kohlmeyer on Aug 29 2015, 13:07.
delete obsolete doc file
4dba9d494b4e
·Axel Kohlmeyer on Aug 29 2015, 13:07.
remove bogus files
735f0a2f10c1
·Axel Kohlmeyer on Aug 29 2015, 12:58.
fix stupid typo
70ad223e2a5a
·Axel Kohlmeyer on Aug 29 2015, 12:48.
adjust for timers -> timer rename
f09f1658d0b5
·Axel Kohlmeyer on Aug 29 2015, 12:44.
Merge remote-tracking branch 'lammps-ro/master' into merge-upstream
d38957c1c0b5
·Axel Kohlmeyer on Aug 29 2015, 12:42.
fix typo
a6a64f3790f1
·Axel Kohlmeyer on Aug 29 2015, 12:23.
undo generic exception handler.
62ca7bdadd37
·Axel Kohlmeyer on Aug 29 2015, 12:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13965 f3b2605a-c512-4ea7…
c20049b583fe
·sjplimp on Aug 29 2015, 02:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13964 f3b2605a-c512-4ea7…
d95acaced031
·sjplimp on Aug 29 2015, 02:19.
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34c599b125f1
·sjplimp on Aug 29 2015, 02:13.
''
4d13f3d33da9
·sjplimp on Aug 29 2015, 02:13.
''
f945c6d79a3e
·sjplimp on Aug 29 2015, 01:54.
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fa37609d36d6
·sjplimp on Aug 29 2015, 01:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13958 f3b2605a-c512-4ea7…
272640d9dfc8
·sjplimp on Aug 29 2015, 01:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13957 f3b2605a-c512-4ea7…
546ccbe611a9
·sjplimp on Aug 29 2015, 01:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13956 f3b2605a-c512-4ea7…
c9188c00959e
·sjplimp on Aug 29 2015, 01:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13955 f3b2605a-c512-4ea7…
90a3eb3ae755
·sjplimp on Aug 29 2015, 01:49.
''
59520bb5d257
·sjplimp on Aug 29 2015, 01:48.
''
a47262d20984
·sjplimp on Aug 29 2015, 01:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13952 f3b2605a-c512-4ea7…
6b854b397c17
·sjplimp on Aug 29 2015, 01:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13951 f3b2605a-c512-4ea7…
4e247c3b8cc1
·sjplimp on Aug 29 2015, 01:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13950 f3b2605a-c512-4ea7…
0f3d77ed7509
·sjplimp on Aug 29 2015, 01:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13949 f3b2605a-c512-4ea7…
42968083e975
·sjplimp on Aug 29 2015, 01:35.

Aug 28 2015

avoid NULL pointer dereferences
a7aaefa836a5
·Axel Kohlmeyer on Aug 28 2015, 23:30.
be safe(r) from NULL pointer dereferences in case a processor hold no atoms
657b6896321c
·Axel Kohlmeyer on Aug 28 2015, 23:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13946 f3b2605a-c512-4ea7…
264816622a52
·sjplimp on Aug 28 2015, 22:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13945 f3b2605a-c512-4ea7…
1fe96eb3d503
·sjplimp on Aug 28 2015, 22:45.
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59149e72ff3d
·sjplimp on Aug 28 2015, 22:40.
''
b0215cc367f1
·sjplimp on Aug 28 2015, 22:40.
''
abcda0a1fc90
·sjplimp on Aug 28 2015, 22:07.
''
c2352b946fdc
·sjplimp on Aug 28 2015, 22:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13940 f3b2605a-c512-4ea7…
cc7cb875847b
·sjplimp on Aug 28 2015, 22:06.
''
75cf1f5349cf
·sjplimp on Aug 28 2015, 22:02.
''
eee480c020ea
·sjplimp on Aug 28 2015, 22:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7…
ce59e32d1cf6
·sjplimp on Aug 28 2015, 22:00.
test more thoroughly for correct input on molecule file
2d37388dff08
·Axel Kohlmeyer on Aug 28 2015, 21:56.
assign color to "white" for a few 'cannot happen' cases
b06726c384a9
·Axel Kohlmeyer on Aug 28 2015, 21:27.
harden the code to not try balance a non-existing dimension
7eef1ddfeb1a
·Axel Kohlmeyer on Aug 28 2015, 21:18.
directory paths and install script were still broken for USER-H5MD
0391af765027
·Axel Kohlmeyer on Aug 28 2015, 21:06.
do not build pre-compiled packages with hdf5 support for now
37ed9409a7c2
·Axel Kohlmeyer on Aug 28 2015, 20:50.

Aug 27 2015

Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
962e5442e142
·Axel Kohlmeyer on Aug 27 2015, 23:23.
be more paranoid with output file handling. stop, if there are i/o errors.
ac6de96dda48
·Axel Kohlmeyer on Aug 27 2015, 22:26.
fix permissions for source files
db891e156789
·Axel Kohlmeyer on Aug 27 2015, 16:56.
simplify variable lookup, avoid new/copy/delete sections, fix logic bug.
111eb143b96a
·Axel Kohlmeyer on Aug 27 2015, 16:33.
correct possible infinite loop
dee560327276
·Axel Kohlmeyer on Aug 27 2015, 15:46.
make checks for illegal run arguments safer and remove useless tests
361b2e0e35d4
·Axel Kohlmeyer on Aug 27 2015, 15:42.
remove pointless overflow test
c37f0a62f975
·Axel Kohlmeyer on Aug 27 2015, 15:35.
avoid division by zero and flag error on illegal range delta
bbb4b92a3661
·Axel Kohlmeyer on Aug 27 2015, 14:52.
remove useless test for overflow
eef3a36899b0
·Axel Kohlmeyer on Aug 27 2015, 14:26.
plug small memory leak
8102b35eb1fb
·Axel Kohlmeyer on Aug 27 2015, 05:38.
plug small memory leak
13b92a757700
·Axel Kohlmeyer on Aug 27 2015, 05:33.
initialize indexlo/indexhi
24d6caec2dba
·Axel Kohlmeyer on Aug 27 2015, 05:27.
delete useless tests for fp != NULL
ee7f72006e29
·Axel Kohlmeyer on Aug 27 2015, 05:22.
initialize periodicity to illegal value and handle short reads
941f4f001a5f
·Axel Kohlmeyer on Aug 27 2015, 05:13.
more read_restart paranoia
e4332c100cfe
·Axel Kohlmeyer on Aug 27 2015, 04:53.
flag case of negative buffer read request as error
76bbbfe537ec
·Axel Kohlmeyer on Aug 27 2015, 04:36.
make read_int/bigint/double() return -1/-1/0.0 on short reads
05570750a23f
·Axel Kohlmeyer on Aug 27 2015, 02:53.

Aug 26 2015

make sure string buffers are reset to empty before parsing or after read…
5576ecfcfe7f
·Axel Kohlmeyer on Aug 26 2015, 23:24.
disable currently unsupported r-RESPA tests and re-enabled comm tests
01a5ea6fb935
·Axel Kohlmeyer on Aug 26 2015, 21:46.
make USER-TALLY package compatible with USER-OMP. add another safeguard against…
eb97abc636d5
·Axel Kohlmeyer on Aug 26 2015, 21:34.
undo bogus bugfix and add comments explaining the situation.
116ce148759e
·Axel Kohlmeyer on Aug 26 2015, 20:44.
disable comm_style related tests for now to validate if local test and CI agree
99c403139dbe
·Axel Kohlmeyer on Aug 26 2015, 17:52.
add another array that needs to be copied in the comm copy constructor
b551971c6e8d
·Axel Kohlmeyer on Aug 26 2015, 17:51.
procgrid was not copied when initializing new comm style.
7e1e631f0d00
·Axel Kohlmeyer on Aug 26 2015, 14:03.
add test for deleting tally computes "in the middle". fails if not properly…
37c5db10afeb
·Axel Kohlmeyer on Aug 26 2015, 13:33.
need to set pointers immediately to NULL to force segfault if used after delete
823c23787ee8
·Axel Kohlmeyer on Aug 26 2015, 13:30.
make sure unregister calls are not done during lammps class teardown
8a9e08c67ab0
·Axel Kohlmeyer on Aug 26 2015, 13:29.
make more destuctors virtual to ensure proper order of calls
d8ee06fb4a82
·Axel Kohlmeyer on Aug 26 2015, 13:17.
make sure cutneighmax is initialized early
b232161ff652
·Axel Kohlmeyer on Aug 26 2015, 12:27.
fix serious bug Comm class initialization
7b1f3f027f29
·Axel Kohlmeyer on Aug 26 2015, 12:27.
correct path to data file.
ee18ec8ec217
·Axel Kohlmeyer on Aug 26 2015, 07:11.
fix nasty USER-OMP bug for systems with few atoms
59ce36fa360d
·Axel Kohlmeyer on Aug 26 2015, 06:52.
remove obsolete, undocumented or unused styles
7746cf6aae01
·Axel Kohlmeyer on Aug 26 2015, 06:38.
remove unused flag from package omp command
ace1f1eb75b7
·Axel Kohlmeyer on Aug 26 2015, 06:25.

Historylammm-master-deprecatedca840c0f9f10b7f385233c0…

Sep 1 2015

Aug 31 2015

Aug 30 2015

Aug 29 2015

Aug 28 2015

Aug 27 2015

Aug 26 2015

History
lammm-master-deprecatedca840c0f9f10b7f385233c0…