4f420f8454
incorporate changes to fix alchemy from @sjplimp
2023-03-06 12:14:57 -05:00
cfb967d309
silence static code analysis warnings
2023-03-03 02:01:25 -05:00
103e63eca5
more careful checks and print error messages to global root.
2023-02-28 18:58:57 -05:00
446913f2f3
make ramp more flexible by defining lambda through a variable
2023-02-27 16:01:17 -05:00
2bad63c68e
add documentation
2023-02-25 14:09:14 -05:00
60129958c8
refactor how properties computed by the fix are accessed
...
lambda is no an (intensive) scalar property
and the vector property only has the potential energies.
pressure is accessed via compute pressure/alchemy.
2023-02-25 12:47:49 -05:00
d691d1db78
synchronize box dimensions at the beginning and when needed
2023-02-25 12:42:10 -05:00
c288a20077
add progress information to screen or universe logfile
2023-02-25 11:14:56 -05:00
7242186045
add compute pressure/alchemy so it can be used with fix npt
2023-02-25 10:43:49 -05:00
6d12f7925b
first working implementation of fix alchemy. still w/o support for pressure and variable cell.
2023-02-24 19:02:11 -05:00
ed822f8002
WIP
2023-02-24 15:41:04 -05:00
