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@c03ca6
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16 years |
FrederikHeber |
ShiftPeriodic.py fixed for xyz files.
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@21b8fa
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16 years |
FrederikHeber |
BUGFIX: in main() an else was missing when creating basename from filename.
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@e1a46d
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16 years |
FrederikHeber |
All of my python script put into ESPACK and adapted with @PYTHON@ and …
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@47548d
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16 years |
FrederikHeber |
Merge branch 'AtomRemoval'
Conflicts:
molecuilder/src/builder.cpp …
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@f39735
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16 years |
FrederikHeber |
Merge branch 'MultipleMolecules'
Conflicts:
…
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@3b470f
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16 years |
FrederikHeber |
Merge branch 'Thermostat'
Conflicts:
.gitignore
Makefile.am …
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@09f4dc
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16 years |
FrederikHeber |
Merge branch 'HessianMatrix'
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@13088d
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16 years |
FrederikHeber |
Small changes in the scripts
CalculateDensity: prefix was wrongly set …
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@e08f45
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17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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@dafe43
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17 years |
FrederikHeber |
Merge ../espack3
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@fafb43
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17 years |
FrederikHeber |
Purely cosmetical changes
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@848729
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17 years |
FrederikHeber |
Just a temporary commit
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@b7fafb
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17 years |
FrederikHeber |
nothing really changed, just identation
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@5db625
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17 years |
FrederikHeber |
FIX: absolute paths were replaced by @prefix@ and @bindir@ directives.
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@4a7a5c
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17 years |
FrederikHeber |
BUGFIX: Repaired SortByRings (missed letters in sed expression besides …
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@c1fb07
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17 years |
FrederikHeber |
BUGFIX: SortbyRings now works with current script convertHessian.
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@ae21a39
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17 years |
FrederikHeber |
replaced absolute paths by @prefix@ and so on
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@d635bda
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17 years |
FrederikHeber |
BUGFIX: SortbyRings now works with current script convertHessian.
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@94ca12
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17 years |
FrederikHeber |
replaced absolute paths by @prefix@ and so on
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@46cd68
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17 years |
FrederikHeber |
There are never more processing groups than fragments.
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@26f52a
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17 years |
FrederikHeber |
local machines fil contains now one "localhost" line per found …
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@03c204
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17 years |
FrederikHeber |
Two perl script files that were forgotten to add
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@b562aa
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17 years |
FrederikHeber |
rewritten MultiRunSim to allow for minimum of rsh calls
MultiRunSim …
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@7d6f65
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17 years |
FrederikHeber |
replaced inlined 'script' by the function itself to avoid path confusions
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@2b19bb
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17 years |
FrederikHeber |
chmod'ed the file to executable
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@bad406
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17 years |
FrederikHeber |
renamed all shell files to sh.in, replaced /bin/sh by @SHELL@ and …
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@dc89d1
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17 years |
FrederikHeber |
new script files and check in configure for these scripts, including …
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@0ab37b
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17 years |
FrederikHeber |
new helper BOSSMatcher compares config files against results to check …
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@74baec
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17 years |
FrederikHeber |
fft_3d_create_plan: small BUGFIX - local_data was free'd twice and …
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@cccac6
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17 years |
FrederikHeber |
Merge branch 'bisect' into AdaptiveMolecuilder
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@73bc6b
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17 years |
FrederikHeber |
printing 'final torus radius' on last message to be distinguishable …
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@bd3839
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17 years |
FrederikHeber |
increase epsilons for finding integer factor a bit and added check …
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@e2f3fde
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17 years |
FrederikHeber |
Finally, NanoCreator is working correctly!
Sheet has correct lengths …
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@1b192d
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17 years |
FrederikHeber |
Newest tries to get NanoCreator finally working for all chiral angles. …
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@0779a9
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17 years |
FrederikHeber |
some mor changes to fine-tune the cluster generation.
Sadly, …
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@41c2f1
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17 years |
FrederikHeber |
Two new shell scripts to calculate mass (with elements.db) and the …
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@1f4209
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17 years |
FrederikHeber |
util now has a src dir too which was necessary due to Makefile.am problems
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