Diffusion lammps (runner) History

src
runner

Oct 24 2015

rephrase msi2lmp force field error message
86948924ca6c
·Axel Kohlmeyer on Oct 24 2015, 07:20.
step version number and document changes
104d5890b2e1
·Axel Kohlmeyer on Oct 24 2015, 06:53.

Jan 15 2015

more support for static compilation with cross-compiler.
e1ae2b2e65c9
·Axel Kohlmeyer on Jan 15 2015, 22:27.

Oct 29 2014

safer parsing of force field data
e5aebaf21269
·Axel Kohlmeyer on Oct 29 2014, 21:15.

Sep 11 2014

refactored MDF file reader in msi2lmp to handle long names consistently
faa059f09792
·Axel Kohlmeyer on Sep 11 2014, 19:11.

May 28 2014

implement force style hints for coefficient entries a la topotools
fe52a042a365
·Axel Kohlmeyer on May 28 2014, 00:02.

Mar 20 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
430aed042a86
·Axel Kohlmeyer on Mar 20 2014, 15:50.

Mar 19 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11643 f3b2605a-c512-4ea7…
544bf593c501
·sjplimp on Mar 19 2014, 19:26.

Mar 18 2014

small documentation update
e3256bea3f87
·Axel Kohlmeyer on Mar 18 2014, 14:02.

Mar 12 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
573db9e2f7e7
·Axel Kohlmeyer on Mar 12 2014, 22:43.

Mar 10 2014

make writing style hints optional via flag for backward compatibility
c805aa4c6179
·Axel Kohlmeyer on Mar 10 2014, 22:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11605 f3b2605a-c512-4ea7…
3f7d79ab82ab
·sjplimp on Mar 10 2014, 15:24.

Mar 7 2014

have a consistent msi2lmp version string through a define
665464b6815d
·Axel Kohlmeyer on Mar 7 2014, 12:17.
bugfix for triclinic cells
3ce3bfea5ecd
·Axel Kohlmeyer on Mar 7 2014, 00:06.

Oct 30 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10902 f3b2605a-c512-4ea7…
5ec1f8057e6d
·sjplimp on Oct 30 2013, 16:38.

Oct 26 2013

add comments indicating the atom type/name string to the output
bf7d7bbbbdb5
·Axel Kohlmeyer on Oct 26 2013, 23:52.

Oct 8 2013

update version number in written data file
db31687e64ab
·Axel Kohlmeyer on Oct 8 2013, 18:33.
msi2lmp bugfix and cleanup
05dd9fe9fb5d
·Axel Kohlmeyer on Oct 8 2013, 15:57.

Aug 23 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10663 f3b2605a-c512-4ea7…
2ea115cfc2ec
·sjplimp on Aug 23 2013, 16:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10662 f3b2605a-c512-4ea7…
f143f1a5465d
·sjplimp on Aug 23 2013, 16:31.

Aug 2 2013

rename $BIOSYM_LIBRARY to $MSI2LMP_LIBRARY and biosym_frc_files for frc_files
60ac646a0ce3
·Axel Kohlmeyer on Aug 2 2013, 19:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10521 f3b2605a-c512-4ea7…
e3300dd7b36a
·sjplimp on Aug 2 2013, 17:05.
import and adapt changes from jeff greathouse to support opls-aa
dbae00bfce44
·Axel Kohlmeyer on Aug 2 2013, 13:13.

Jul 23 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10287 f3b2605a-c512-4ea7…
1d95bd961d33
·sjplimp on Jul 23 2013, 17:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10286 f3b2605a-c512-4ea7…
8f9c6b5a0214
·sjplimp on Jul 23 2013, 17:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10275 f3b2605a-c512-4ea7…
268c782771f1
·sjplimp on Jul 23 2013, 00:49.

Jul 18 2013

store mass and charge in double variables to reduce truncation errors
ff0f7a0659b7
·Axel Kohlmeyer on Jul 18 2013, 21:56.
write out coordinates with correct image flags. various cleanups. bugfixes.
2e202dc7bfdf
·Axel Kohlmeyer on Jul 18 2013, 21:31.

Jul 12 2013

remove c++ style comments. do not recenter for non-periodic, add a buffer.
eda8e60d1540
·Axel Kohlmeyer on Jul 12 2013, 17:49.
minor formatting improvement
23f84861a11c
·Axel Kohlmeyer on Jul 12 2013, 15:17.
replace needless use of fprintf with fputs
6ceff875f44f
·Axel Kohlmeyer on Jul 12 2013, 14:58.
made the code for writing dihedrals coeffs more readable.
d16f8fd229f7
·Axel Kohlmeyer on Jul 12 2013, 14:54.
we need to output cvff style imporpers for class1 not harmonic
f19c7987eeef
·Axel Kohlmeyer on Jul 12 2013, 14:29.
add flag to make recentering optional
4f7adaca2cf1
·Axel Kohlmeyer on Jul 12 2013, 07:33.
clean up box handling by using a separate storage for LAMMPS data shift box to…
0db8b7e21633
·Axel Kohlmeyer on Jul 12 2013, 01:07.

Jul 11 2013

fix longstanding improper/OOP bug in msi2lmp
1adad55790f7
·Axel Kohlmeyer on Jul 11 2013, 23:53.

Jul 10 2013

remove support for older versions of LAMMPS
4d937a0e319a
·Axel Kohlmeyer on Jul 10 2013, 14:31.

Jul 1 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10210 f3b2605a-c512-4ea7…
720663347453
·sjplimp on Jul 1 2013, 15:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10209 f3b2605a-c512-4ea7…
da71a6b97383
·sjplimp on Jul 1 2013, 15:54.
correct output for harmonic impropers in class1 force fields
331054d64fda
·Axel Kohlmeyer on Jul 1 2013, 13:58.
revert last change and document the OOB situation.
922ef0ebc0c9
·Axel Kohlmeyer on Jul 1 2013, 10:20.
fix clang issue differently (untested)
70211f4d5363
·Axel Kohlmeyer on Jul 1 2013, 10:13.
silence warnings detected by clang
66f8daa0c9bb
·Axel Kohlmeyer on Jul 1 2013, 10:11.
untabify and remove excess whitespace
9f2c78ee3e97
·Axel Kohlmeyer on Jul 1 2013, 08:15.
format cleanup and windows bugfix
56fac61e2012
·Axel Kohlmeyer on Jul 1 2013, 00:42.
turn missing force field parameters into errors and implement command line flag…
753f665e40f2
·Axel Kohlmeyer on Jul 1 2013, 00:29.

Jun 30 2013

massive cleanup of msi2lmp and improved windows port
805b2ac0b0b6
·Axel Kohlmeyer on Jun 30 2013, 23:48.
fix compilation error and prototype error with msi2lmp
5ff33e434b1b
·Axel Kohlmeyer on Jun 30 2013, 13:27.

Jul 30 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8514 f3b2605a-c512-4ea7…
311d2b0a0c89
·sjplimp on Jul 30 2012, 15:59.

Sep 23 2011

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6998 f3b2605a-c512-4ea7…
1ab03c7ee003
·sjplimp on Sep 23 2011, 15:57.

May 30 2011

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6249 f3b2605a-c512-4ea7…
458150a9fe81
·sjplimp on May 30 2011, 16:35.

Mar 1 2008

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1559 f3b2605a-c512-4ea7…
670000000751
·sjplimp on Mar 1 2008, 01:06.

Sep 27 2007

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@905 f3b2605a-c512-4ea7…
36268e98147a
·sjplimp on Sep 27 2007, 22:51.

Sep 27 2006

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@27 f3b2605a-c512-4ea7…
60c7f745b9b7
·sjplimp on Sep 27 2006, 21:51.

lammps/tools/msi2lmp/srcrunner

Oct 24 2015

Jan 15 2015

Oct 29 2014

Sep 11 2014

May 28 2014

Mar 20 2014

Mar 19 2014

Mar 18 2014

Mar 12 2014

Mar 10 2014

Mar 7 2014

Oct 30 2013

Oct 26 2013

Oct 8 2013

Aug 23 2013

Aug 2 2013

Jul 23 2013

Jul 18 2013

Jul 12 2013

Jul 11 2013

Jul 10 2013

Jul 1 2013

Jun 30 2013

Jul 30 2012

Sep 23 2011

May 30 2011

Mar 1 2008

Sep 27 2007

Sep 27 2006

lammps/tools/msi2lmp/src
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