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CENSO 2.1 #60

Merged
merged 79 commits into from
Oct 21, 2024
Merged

CENSO 2.1 #60

merged 79 commits into from
Oct 21, 2024

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lmseidler
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  • added TURBOMOLE for jobtypes sp, gsolv, xtb_opt, nmr
  • added ability to load data from previous outputs

@lmseidler
prepare reload capability
decddf5
@lmseidler
reload capability
ba5119d
@lmseidler
tm proc basic setup
8041d73
@lmseidler
tm proc basic setup
f70dc55
@lmseidler
tm prep almost done
20f4b66
@lmseidler
sm/prog compatibility check
860a4d8
@lmseidler
settings case insensitive
a76fa13
@lmseidler
tm solvation cosmo + dcosmors done, cosmors basics
c3d9605
@lmseidler
optimization additional sort
129450a
@lmseidler
cosmors gsolv calculation basics
4ecf9e0
@lmseidler
tm gsolv sp calls
1fca7b4
@lmseidler
change on how to copy mo
e15de65
@lmseidler
turbomole single-point
36c7292
@lmseidler
cosmors done
b6bb360
@lmseidler
tm xtb_opt done
5f01e6b
@lmseidler
tm nmr done
e8684dc
@lmseidler
property calculations boilerplate class
30c9b57
@lmseidler
cosmors gsolv calculation done
6e31195
@lmseidler
property boilerplate
94d7958
@lmseidler
hopefully removed all faulty format strings
0e18c0a
@lmseidler
fixed missing tm import
039e439
@lmseidler
next try
1ef704a
@lmseidler
next try 2
18b2014
@lmseidler
fixed cml parser
a997032
@lmseidler
parallel call fix
ec6d959
@lmseidler
loglevel setting cml
5d0fe6d
@lmseidler
proper environment variable setting (no strings allowed)
6577552
@lmseidler
fixed missing cefine call
17f39c6
@lmseidler
fixed outdated code?
19ea0a2
@lmseidler
fixed usage of 'solvent'
e3770bf
lmseidler and others added 29 commits October 11, 2024 14:06
@lmseidler
small fix 3
e32b0b0
@lmseidler
small fix 4
61bf0ff
@lmseidler
small fix 5
222cb44
@lmseidler
small fix 6
59670ae
@lmseidler
small fix 7
44e8a27
@lmseidler
'legacy' load balancing for using tm
452364d
@lmseidler
part json dump contains part name
ca1c03f
@lmseidler
read_output reads new jsons correctly
ceb7877
@lmseidler
read_output error fixed
2fcc48a
@lmseidler
small fix
ee03bd8
@lmseidler
small fix 2
80001a3
@lmseidler
improved _set_energy for property_calculator
5388b97
@lmseidler
tm nmr prep fix
a411b4e
@lmseidler
tm nmr nucsel fix
7db1faf
@lmseidler
tm gcp+d4 bug switching disp/gcp off decision
f30f58f
@lmseidler
typo fix
f9150db
@lmseidler
nmr grid settings fix
e992f78
@lmseidler
cosmors redone
65069b3
@lmseidler
copy_mo/prep order never violated (hopefully)
6337279
@lmseidler
write_results for screening fixed when using gsolv
d4515ae
@lmseidler
screening fixes
9c3fe87
@lmseidler
better check for explicit gsolv inclusion
92c7cff
@lmseidler
screening refienement writeresults final fix
b91f3e4
@lmseidler
small fix
cdb4b96
@lmseidler
fixed dummy functionality + not available for tm
914874b
@lmseidler
tm nmr fconly
5f25834
@lmseidler
finalized basic tm implementation
a7cdd59
@lmseidler
small fix
47b3705
@lmseidler
Merge branch 'main' into dev
a9feee8
@lmseidler lmseidler merged commit a77f2d5 into main Oct 21, 2024
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@lmseidler