c472821d67
remove outdated MDI example folder
2023-03-14 23:31:16 -04:00
d459c3763d
whitespace
2023-03-14 13:53:04 -04:00
c3dba53040
update for more recent MDI and PySCF versions
2023-03-14 13:52:56 -04:00
04dfda9952
update MDI LAMMPS-on-LAMMPS examples
2023-03-14 12:00:20 -04:00
d8d1235773
update MDI library version to 1.4.16
2023-03-14 11:59:19 -04:00
2d8936068e
Merge pull request #3679 from ndtrung81/dielectric-bugfixes
...
Dielectric package doc update and bugfix
2023-03-13 18:27:50 -04:00
6cb45a5e0f
update minimal MDI test/demo for current code
2023-03-12 17:08:17 -04:00
1887495434
Merge branch 'develop' into fix-mdi-qmmm
2023-03-12 00:53:40 -05:00
c2d0734bc4
rerun updated examples and record log files
2023-03-07 14:36:56 -05:00
a3c9029664
Reverted the cutoff to 20.0 for in.nopbc
2023-03-07 12:02:56 -06:00
b65623ef1f
Added back comments to data.sphere
2023-03-07 11:57:49 -06:00
9e57bedea2
Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time
2023-03-07 11:51:14 -06:00
353e0820e3
capture log files for dielectric examples
2023-03-07 12:26:43 -05:00
b08fe855a1
Increased the default max iterations to 50, put a note on setting the local epsilon for charged interface particles to be the mean dielectric value
2023-03-02 15:12:59 -06:00
765d792f40
Merge remote-tracking branch 'github/develop' into collected-small-changes
2023-03-01 21:03:03 -05:00
c8696478b7
Merge pull request #3648 from jrgissing/bond/react-updates+tests
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Bond/react updates
2023-03-01 21:01:59 -05:00
87a9695c64
Merge remote-tracking branch 'github/develop' into collected-small-changes
2023-03-01 20:37:50 -05:00
d44ba14030
Merge pull request #3657 from akohlmey/custom-wall-fixes
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Add fix wall/table and fix wall/lepton for customizable wall fixes
2023-03-01 20:16:56 -05:00
202a22ea68
Merge branch 'develop' into collected-small-changes
2023-02-28 11:27:26 -05:00
64d5317d19
hint to generate needed file for mliap pytorch example
2023-02-28 10:07:46 +01:00
446913f2f3
make ramp more flexible by defining lambda through a variable
2023-02-27 16:01:17 -05:00
2bd6cde4e8
add reference output
2023-02-26 00:19:39 -05:00
666be5c3d9
add log files for example run
2023-02-25 23:47:34 -05:00
bb17541c30
add simple example for transforming a pure metal into an alloy
2023-02-25 16:01:26 -05:00
60129958c8
refactor how properties computed by the fix are accessed
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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
