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Diffusion lammps (lammm-master-deprecated) Graph

lammps/tools
lammm-master-deprecated

History Graph

CommitAuthorDetailsCommitted
9034be4e5e43sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10274 f3b2605a-c512-4ea7… 
Jul 23 2013
619c914ee553Axel Kohlmeyer
adjust for change in charmm dihedral style restart format 
Jul 22 2013
f20a3088396fAxel Kohlmeyer
enable deltarpm metadata generation in repository 
Jul 20 2013
1c5f43a1f25fAxel Kohlmeyer
next attempt to fix the deltarpm generation 
Jul 19 2013
b4239022c5c1Axel Kohlmeyer
add support for building deltarpms 
Jul 19 2013
e8f6cfdc1a78Axel Kohlmeyer
update readme 
Jul 18 2013
8e6777342774Axel Kohlmeyer
add contributed test for triclinic and clayff 
Jul 18 2013
ff0f7a0659b7Axel Kohlmeyer
store mass and charge in double variables to reduce truncation errors 
Jul 18 2013
2e202dc7bfdfAxel Kohlmeyer
write out coordinates with correct image flags. various cleanups. bugfixes. 
Jul 18 2013
1ce7d8240b2eAxel Kohlmeyer
handle the case that there may be nothing to symlink to for the "latest" entry 
Jul 13 2013
56f37f264195Axel Kohlmeyer
use margin and padding style properties instead of page breaks for formatting 
Jul 13 2013
fbbb5498e3d8Axel Kohlmeyer
Merge branch 'lammps-icms' of git://git.icms.temple.edu/lammps-icms into lammps… 
Jul 13 2013
6c44d993b769Axel Kohlmeyer
apply inexact floating point comparison where needed and lower threshold 
Jul 13 2013
a2b86fa7de52Axel Kohlmeyer
port fix to overzealous deleting bug from rpm sync script 
Jul 12 2013
19d2d19f2762Axel Kohlmeyer
add name and crank version 
Jul 12 2013
445566acb191Axel Kohlmeyer
add name/email 
Jul 12 2013
31c545fc4f89Axel Kohlmeyer
remove old references and add input files 
Jul 12 2013
eda8e60d1540Axel Kohlmeyer
remove c++ style comments. do not recenter for non-periodic, add a buffer. 
Jul 12 2013
2c0fe147e574Axel Kohlmeyer
finish conversion of original reference inputs to new scheme 
Jul 12 2013
50902731f2ceAxel Kohlmeyer
fix some bug in data file validator 
Jul 12 2013
7872de697b4fAxel Kohlmeyer
added nylon and crambin examples with support for regtester 
Jul 12 2013
fd864ba269daAxel Kohlmeyer
small tweak, test for multi-molecule 
Jul 12 2013
47fd071935ccAxel Kohlmeyer
new test added naphthalene 
Jul 12 2013
1af8f60a4206Axel Kohlmeyer
make script less verbose, but make verbosity easily configurable 
Jul 12 2013
8521abad583aAxel Kohlmeyer
update class2 reference output for ethane after bugfix 
Jul 12 2013
23f84861a11cAxel Kohlmeyer
minor formatting improvement 
Jul 12 2013
024a29e6ed8dAxel Kohlmeyer
add set of benzene molecule tests 
Jul 12 2013
6ceff875f44fAxel Kohlmeyer
replace needless use of fprintf with fputs 
Jul 12 2013
d16f8fd229f7Axel Kohlmeyer
made the code for writing dihedrals coeffs more readable. 
Jul 12 2013
f19c7987eeefAxel Kohlmeyer
we need to output cvff style imporpers for class1 not harmonic 
Jul 12 2013
12c77237fb00Axel Kohlmeyer
update reference data after implementing write_data into class2 impropers 
Jul 12 2013
185666821f53Axel Kohlmeyer
include ethane test for class 1 force field 
Jul 12 2013
0cbd052c81b3Axel Kohlmeyer
support more types of comparison. 
Jul 12 2013
a52044609033Axel Kohlmeyer
update reference data for shifted boxes 
Jul 12 2013
454636a783caAxel Kohlmeyer
add support for dihedrals and impropers and more class2 coeff sections 
Jul 12 2013
245f3d4a1e5cAxel Kohlmeyer
update readme 
Jul 12 2013
4f7adaca2cf1Axel Kohlmeyer
add flag to make recentering optional 
Jul 12 2013
0db8b7e21633Axel Kohlmeyer
clean up box handling by using a separate storage for LAMMPS data shift box to… 
Jul 12 2013
af632edbf7fcAxel Kohlmeyer
rename class2 reference files, too 
Jul 12 2013
cf323341576dAxel Kohlmeyer
fix typos 
Jul 11 2013
503bf92a95daAxel Kohlmeyer
split class two tests into two variants 2a and 2b with pcff and compass 
Jul 11 2013
1adad55790f7Axel Kohlmeyer
fix longstanding improper/OOP bug in msi2lmp 
Jul 11 2013
87579249082cAxel Kohlmeyer
update reference data files with corrected versions 
Jul 11 2013
7d9e834df16fAxel Kohlmeyer
update reference data files to corrected versions 
Jul 11 2013
894cd7edb0e7Axel Kohlmeyer
count tests and errors and report both 
Jul 11 2013
4de9ded00908Axel Kohlmeyer
next test example: one hydrogen and one water 
Jul 11 2013
a47b17026742Axel Kohlmeyer
add second test example: water 
Jul 11 2013
583b59c0a1c3Axel Kohlmeyer
add support for angles 
Jul 11 2013
e99ae55b6908Axel Kohlmeyer
add new regression test suite for msi2lmp and one pair of tests 
Jul 11 2013
4d937a0e319aAxel Kohlmeyer
remove support for older versions of LAMMPS 
Jul 10 2013
2375bf2da541Axel Kohlmeyer
we cannot have hyphens in varible names. ugh. 
Jul 9 2013
90560d223445Axel Kohlmeyer
another try to fix this annoying pruning thing. 
Jul 9 2013
62d8484b85eaAxel Kohlmeyer
differentiate between subpackages when pruning 
Jul 9 2013
8a2c6dbcd5acAxel Kohlmeyer
exclude "latest" entries from repomd 
Jul 9 2013
7eb24e316dd6Axel Kohlmeyer
include date selection logic from rpm sync script 
Jul 9 2013
010ea8f925b2Axel Kohlmeyer
fix typo in sync script 
Jul 9 2013
d7fedb825e1fAxel Kohlmeyer
fix build issue with msi2lmp potentials 
Jul 9 2013
5984a300898dAxel Kohlmeyer
improve file delete logic 
Jul 9 2013
15c36924d889Axel Kohlmeyer
mention fedora 19 as available repository 
Jul 7 2013
66e3a739323aAxel Kohlmeyer
update webpage for bundling msi2lmp 
Jul 7 2013
cbd640ab048cAxel Kohlmeyer
support potential/forcefield environment variables and include msi2lmp 
Jul 7 2013
c1db4de795ceAxel Kohlmeyer
make location of potential/forcefield files depend on the RPM variables 
Jul 7 2013
d8023fecd5ddAxel Kohlmeyer
make pruning more verbose 
Jul 6 2013
1075cecaf47cAxel Kohlmeyer
fix typo 
Jul 6 2013
72318ae605a0Axel Kohlmeyer
correct CMAKE toolchain file references 
Jul 5 2013
cd88b73eddedAxel Kohlmeyer
include pruning and symlinking into windows package sync 
Jul 5 2013
3f395044fa55Axel Kohlmeyer
fix quoted filename bug 
Jul 5 2013
e44be7e44e95Axel Kohlmeyer
do not delete the directory where we collect the packages 
Jul 5 2013
65c114233bf6Axel Kohlmeyer
shell script bug fix on conditional 
Jul 5 2013
32fb8c114953Axel Kohlmeyer
apply pruning scheme to windows packages. reorganize directories 
Jul 5 2013
eddb08b90a38Axel Kohlmeyer
apply bugfixes and let go life with pruning 
Jul 5 2013
105720427be1Axel Kohlmeyer
reverse sort order of files 
Jul 5 2013
cca11fcc5a18Axel Kohlmeyer
add option to prune repo before syncing 
Jul 5 2013
cd40d6402be1Axel Kohlmeyer
update the webpage with more detailed instructions for using MPICH. 
Jul 4 2013
a63d3d0f8ef4Axel Kohlmeyer
compile rpms with high-resolution timer support 
Jul 4 2013
1348235de6dcAxel Kohlmeyer
use correct path separator for internet shortcuts. 
Jul 3 2013
cd5b58dec7cbAxel Kohlmeyer
more tweaks to the windows binary webpage 
Jul 3 2013
98abbb704395Axel Kohlmeyer
we build only two kinds of packages now, that contain the serial and the mpi… 
Jul 3 2013
720663347453sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10210 f3b2605a-c512-4ea7… 
Jul 1 2013
da71a6b97383sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10209 f3b2605a-c512-4ea7… 
Jul 1 2013
331054d64fdaAxel Kohlmeyer
correct output for harmonic impropers in class1 force fields 
Jul 1 2013
300956cb8e6dAxel Kohlmeyer
need to include htmldoc script file 
Jul 1 2013
530252ae46b4Axel Kohlmeyer
include rebuilding documentation into build process 
Jul 1 2013
922ef0ebc0c9Axel Kohlmeyer
revert last change and document the OOB situation. 
Jul 1 2013
70211f4d5363Axel Kohlmeyer
fix clang issue differently (untested) 
Jul 1 2013
66f8daa0c9bbAxel Kohlmeyer
silence warnings detected by clang 
Jul 1 2013
9f2c78ee3e97Axel Kohlmeyer
untabify and remove excess whitespace 
Jul 1 2013
820b6995e313Axel Kohlmeyer
whitespace cleanups 
Jul 1 2013
f2970de83f53Axel Kohlmeyer
some tweaks of the windows webpage 
Jul 1 2013
56fac61e2012Axel Kohlmeyer
format cleanup and windows bugfix 
Jul 1 2013
753f665e40f2Axel Kohlmeyer
turn missing force field parameters into errors and implement command line flag… 
Jul 1 2013
805b2ac0b0b6Axel Kohlmeyer
massive cleanup of msi2lmp and improved windows port 
Jun 30 2013
386eedca981dAxel Kohlmeyer
improve webpages and generator to include tracking and better help 
Jun 30 2013
5faec03af36fAxel Kohlmeyer
fix incorrect behavior on fedora 19 
Jun 30 2013
5ff33e434b1bAxel Kohlmeyer
fix compilation error and prototype error with msi2lmp 
Jun 30 2013
1d1fe4d6b4e5Axel Kohlmeyer
enable fedora 19 workaround only for x86_64 
Jun 30 2013
5f19d8d786afAxel Kohlmeyer
add scripts to set environment by default 
Jun 30 2013
20991d6f59faAxel Kohlmeyer
update windows installer webpage and mention GPU support. 
Jun 29 2013
de244f63159dAxel Kohlmeyer
fix a few more bugs and unwanted features. 
Jun 29 2013
9b96a02ae199Axel Kohlmeyer
much improved installer. fix startmenu removal issue 
Jun 29 2013
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