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ONIOM #763

Merged
merged 35 commits into from
Feb 1, 2023
Merged

ONIOM #763

merged 35 commits into from
Feb 1, 2023
+1,927 −410

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Albkat
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@Albkat Albkat commented Jan 30, 2023

The ONIOM routine with fixed:

  1. automatic charge generation
  2. interface to ORCA/TURBOMOLE
  3. geometry optimization

Abylay „Albert“ Katbashev and others added 26 commits November 8, 2022 16:50
small changes to .gitignore
df4e62d 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
Allocation of solvation
46549a5 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
Default methods (gfn2:gfnff) for the ONIOM calculation
4b5a71b 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
.gitignore
5c84053 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
license update for man/xtb.1.adoc
ac5e428 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
ONIOM Jacobian matrix
c4ce55a 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
Changes related to the ONIOM
e096d11 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
Turbomole settings for ONIOM
a349831 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
general changes
90b855f 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
Comments
ad4851a 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
inner:outer charges
5e64b84 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
To change setparam for ONIOM
6cf9986 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
allocate wfn for oniom in main
f7d39c6 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
Merge branch 'main' of github.com:Albkat/xtb into mult
d0743a2 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
oniom_settings data type to control ONIOM
ebcc66c 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
ONIOM: option to print inner region logs
9e775a4 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
ONIOM: to change k factor from fixed to derive
6dae69b 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
add ONIOM specs in man
e525dcf 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
Add --ceasfiles to delete all external files
86cc025 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
add 'mute' to redirect ORCA and TURBOMOLE output
aaba942 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
add protectCoord subroutine:
c20eb8d 
1) To copy coord file if it exists to protect it from the rewrite

Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
add silent into xcontrol
56b04c3 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
Pretty headers
27df558 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
fixed rdrm reference
cbd066d 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
Cleaning the source
571bf65 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
fixed class default statement
51d8f35 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
cplett
cplett reviewed Jan 30, 2023
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MtoLStoN
MtoLStoN requested changes Jan 30, 2023
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Can you add some tests to ensure we do not accidentally kill your ONIOM implementation with a future bugfix?

Also we should maybe enhance the handling of user induced errors (like the user having no cefine).

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@Albkat
Update anc.f90
41dd08d 
removing double damping
@Albkat
Update main.F90
0fcd044 
remove unrelated comments
@grimme-lab grimme-lab deleted a comment from Albkat Jan 31, 2023
@Bugfixe
tests added
130a842 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
@Bugfixe
new test for iniom
eea3011 
Signed-off-by: Abylay „Albert“ Katbashev <[email protected]>
MtoLStoN
MtoLStoN approved these changes Feb 1, 2023
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LGTM

@Albkat Albkat merged commit 9f0c28c into grimme-lab:main Feb 1, 2023
@MtoLStoN MtoLStoN mentioned this pull request May 26, 2023
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@MtoLStoN MtoLStoN MtoLStoN approved these changes

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@Albkat @MtoLStoN @cplett @Bugfixe