freenode/#clasp - IRC Chatlog
Search
19:29:01
usha
@Shiho, could you make the exponent e symbol to E like the tleap so that it is easy for me to compare - because diff command sees it as different
19:43:32
drmeister
The order of all of the terms can be different and still describe the same system.
19:45:31
usha
i am comparing /cando/src/lisp/leap/topology.lisp and /amber/AmberTools/src/leap/src/leap/utilio.c
19:46:33
drmeister
usha: In leap I think there is more intrinsic ordering of objects. Atoms, residues, molecules are kept in the order that they are loaded.
19:47:22
drmeister
Trusting intrinsic order can create some really nasty bugs - so I don't like it. In Cando I try to avoid intrinsic ordering of things as much as possible.
19:47:56
drmeister
If objects are to be ordered - then those object keep a sequence number and they are sorted before they are written out.
19:51:09
drmeister
The tricky part is the nonbond interaction - because they aren't stored as a pair list - it's much more efficient to represent nonbonded interactions using an excluded atom list - to store what interactions are not calculated.
19:51:39
drmeister
To compare nonbonds you need to convert that into the interactions that are calculated.
23:05:25
cracauer
drmeister: the `pip3' switch only said "python3" on that machine, then picked up python3.6 but later we use python3.7, which doesn't have the module.
23:09:12
cracauer
I found some packages that want 3.6 over 3.7. However, no action is required now since we can just have pip3 pick python3.7 specifically.
23:22:41
drmeister
I found some nasty problems with pip3 - if you encounter them we should discuss and sort them out.
23:24:01
drmeister
With pip3 version 9 I saw that pip3 would grab the wrong version of libraries when there were two libraries that needed the same dependency but needed different versions. Sometimes the older version would be used.
23:24:27
drmeister
I upgraded to pip3 version18 and then the pip3 script fails because they made some changes to the pip3 script.
6:20:12
drmeister
ACTION has heard positive things about French baked goods and has not yet had a chance to test it.
6:42:00
alex______
hello I would need some help compiling clasp, master or testing, some header files are missing from my install config.h and application.config