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
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
7a4b23938e
update example so we can use the simpler communication pattern
2023-02-24 19:00:12 -05:00
ea73ddcb59
remove all files and dirs relevant to the fix latte command
2023-02-24 16:13:50 -07:00
fae0442130
rerun examples with latest version
2023-02-24 15:50:03 -07:00
ed822f8002
WIP
2023-02-24 15:41:04 -05:00
37d6014f40
updated doc pages and README files
2023-02-24 13:32:58 -07:00
de98704e1e
more syncing of fix mdi/qm and mdi/qmmm
2023-02-24 07:46:56 -07:00
d3ac4a728d
fix bug in fix wall/morse that was computing the force incorrectly
2023-02-23 15:22:38 -05:00
6ae177f37e
rename fix pimd to fix pimd/nvt (with backward compatibility)
2023-02-23 12:26:42 -05:00
2e5bc2f6b7
add test example for validating custom potentials
2023-02-23 01:09:44 -05:00
8b16301e5f
doc pages and sync qm vs qmmm fixes
2023-02-22 17:21:40 -07:00
17e1ed4869
updates to README
2023-02-16 10:27:45 -07:00
76c00fe2ed
fix MPI issue in PySCF wrapper
2023-02-15 12:14:38 -07:00
329dbd0485
Updating doc/examples, moving forward comm to pre_force
2023-02-15 11:00:19 -07:00
04c22e86cd
disable PySCF support for independent MDI coupling for now
2023-02-13 11:16:56 -07:00
c0e147dc57
make bond/react examples more accurate
2023-02-11 23:38:55 -05:00
4f4a67fb45
make fix md/qm more robust
2023-02-10 12:38:55 -07:00
32186b98f5
more debugging
2023-02-09 14:05:47 -07:00
618e766d5f
organize NWChem examples
2023-02-08 16:06:45 -07:00
2cd32d7e76
clean up
2023-02-08 12:54:34 -07:00
10b20ec647
more examples in QUANTUM/LATTE
2023-02-08 12:48:50 -07:00
3419bfa3f2
LATTE examples dir
2023-02-07 15:21:43 -07:00
c60fd6f89d
more debugging and examples with NWChem
2023-02-06 18:06:04 -07:00
08b9af89bb
more work with NWChem
2023-02-06 14:46:40 -07:00
b7ed8828e7
start adding QE support to exampes/QUANTUM
2023-02-03 18:14:50 -07:00
c45b9a5301
more debugging
2023-02-03 15:20:18 -07:00
fd1823a890
more debugging
2023-02-03 08:00:58 -07:00
751e33c70e
more LATTE refactoring and debugging
2023-02-02 18:16:45 -07:00
12079c32de
Merge branch 'develop' into fix-mdi-qmmm
2023-02-02 13:10:55 -07:00
5cf1bbff7c
Merge branch 'develop'
2023-02-02 15:07:05 -05:00
b3262684af
more LATTE debugging
2023-02-01 17:15:25 -07:00
c53ea66f39
debgging for LATTE
2023-02-01 14:20:27 -07:00
090e61f0ec
more debugging
2023-02-01 11:31:15 -07:00
a81e6693cd
more work on LATTE interface
2023-02-01 10:53:08 -07:00
2b5ef8d93e
add plugin input script
2023-01-31 16:04:59 -07:00
018a815398
start work on LATTE wrapper
2023-01-31 16:02:55 -07:00
7c9068c34a
correct nonPBC vs PBC calls to PySCF
2023-01-31 13:31:42 -07:00
b4ac95b225
add support for NWChem in examples/QUANTUM
2023-01-31 12:40:54 -07:00
dc5980ab7e
coments
2023-01-31 08:04:25 -07:00
be22256765
edits
2023-01-31 07:44:23 -07:00
e7bcdc63e5
add instructions for running 2-water QMMM PySCF problem
2023-01-31 07:43:20 -07:00
3b2647917f
add PySCF to renamed examples/QUANTUM dir
2023-01-30 15:45:07 -07:00
f0578bbf63
Merge branch 'develop'
2023-01-29 13:27:54 -05:00
3756520078
Merge branch 'develop' into collected-small-fixes
2023-01-26 21:48:42 -05:00
3be1dd0488
update PIMD examples
2023-01-26 18:48:30 -05:00
7f810ff59c
update PIMD example1
2023-01-26 18:27:58 -05:00
2f8ba9dd32
cleanup
2023-01-26 15:47:22 -07:00
6c8aec1ff4
whitespace
2023-01-26 15:35:08 -07:00
