visual atoms using moldyn func now, updated TODO, atom_match build by

[physik/posic.git] / TODO.txt

diff --git a/TODO.txt b/TODO.txt
index bf6f4ad..570ee54 100644 (file)
--- a/TODO.txt
+++ b/TODO.txt
@@ -11,17 +11,20 @@ implement
 
  - improve ins_m_atoms (merge to general ins_atoms function maybe)
  - clean up mdrun
+ - config sanity checks
  - introduce/improve fill command (multiple fills)
 
  - check virial calc, where does the - come from?
 
  - angular distribution
- - structfactoranalyze (see nordlund paper)
+ - structurfactoranalyze (see nordlund paper)
 
  - filled atoms need atom attrib?!?!? or aattr pre prerun
 
  - bond_analyze to dump xyz file of atoms
 
+ - improve diff calc
+
  - make it parallel! (mpi/openmp) <- email to ralfu (asap)
    * openmp: doch auf verlet listen (pointer problem!)
 
@@ -56,13 +59,13 @@ simulation runs
 - cryst simulations: reasonable pctrl?
 - even higher temperatures
 - tctrl only in outer regions
-- cryst of molten area with cryst area next to it
 - only 1 atom per timestep
 - EXTENDED C-C cutoff
 - different sized SiC prec in Si (4:5! diff temperatures)
-- more interstitial combinations
 - melting exps (both, anneal + interface method)
-- characterize interstitials by PCF, then inc temperature
+- interstitials:
+  - more interstitial combinations
+  - characterize interstitials by PCF, then inc temperature
 
 learn
 *****