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censo 2.1.1 #63

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merged 143 commits into from
Nov 5, 2024
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decddf5
prepare reload capability
lmseidler Sep 26, 2024
ba5119d
reload capability
lmseidler Sep 26, 2024
8041d73
tm proc basic setup
lmseidler Sep 27, 2024
f70dc55
tm proc basic setup
lmseidler Sep 27, 2024
20f4b66
tm prep almost done
lmseidler Sep 27, 2024
860a4d8
sm/prog compatibility check
lmseidler Sep 30, 2024
a76fa13
settings case insensitive
lmseidler Sep 30, 2024
c3d9605
tm solvation cosmo + dcosmors done, cosmors basics
lmseidler Sep 30, 2024
129450a
optimization additional sort
lmseidler Sep 30, 2024
4ecf9e0
cosmors gsolv calculation basics
lmseidler Oct 1, 2024
1fca7b4
tm gsolv sp calls
lmseidler Oct 1, 2024
e15de65
change on how to copy mo
lmseidler Oct 2, 2024
36c7292
turbomole single-point
lmseidler Oct 2, 2024
b6bb360
cosmors done
lmseidler Oct 2, 2024
5f01e6b
tm xtb_opt done
lmseidler Oct 2, 2024
e8684dc
tm nmr done
lmseidler Oct 4, 2024
30c9b57
property calculations boilerplate class
lmseidler Oct 4, 2024
6e31195
cosmors gsolv calculation done
lmseidler Oct 4, 2024
94d7958
property boilerplate
lmseidler Oct 4, 2024
0e18c0a
hopefully removed all faulty format strings
lmseidler Oct 4, 2024
039e439
fixed missing tm import
lmseidler Oct 4, 2024
1ef704a
next try
lmseidler Oct 4, 2024
18b2014
next try 2
lmseidler Oct 4, 2024
a997032
fixed cml parser
lmseidler Oct 4, 2024
ec6d959
parallel call fix
lmseidler Oct 4, 2024
5d0fe6d
loglevel setting cml
lmseidler Oct 4, 2024
6577552
proper environment variable setting (no strings allowed)
lmseidler Oct 4, 2024
17f39c6
fixed missing cefine call
lmseidler Oct 4, 2024
19ea0a2
fixed outdated code?
lmseidler Oct 4, 2024
e3770bf
fixed usage of 'solvent'
lmseidler Oct 4, 2024
b1143f0
fixed solvation in tm prep
lmseidler Oct 4, 2024
707fe2a
tm cefine prep change
lmseidler Oct 7, 2024
bd8e52c
formatting
lmseidler Oct 7, 2024
1db9095
formatting again
lmseidler Oct 7, 2024
29080ee
log level adjustable via cml
lmseidler Oct 9, 2024
afbc53c
cefine fix?
lmseidler Oct 9, 2024
b96a4f5
added basis lookup for turbomole
lmseidler Oct 9, 2024
662f78e
tm encoding
lmseidler Oct 10, 2024
b0c9d05
cefine proper error handling
lmseidler Oct 10, 2024
62f06f9
subprocess error reraise + removed tm file encoding
lmseidler Oct 10, 2024
e61d011
coord file generation order fix
lmseidler Oct 10, 2024
ef4c647
turbomole gcp + d4 bug avoided
lmseidler Oct 10, 2024
2816763
turbomole gcp + d4 bug avoided for real now
lmseidler Oct 10, 2024
68b544e
r2scan-3c turbomole grid fix
lmseidler Oct 10, 2024
b0cb84f
tm solv prep missing newlines fix
lmseidler Oct 10, 2024
e9e87fc
tm copy mo moved before prep
lmseidler Oct 11, 2024
354fa9a
tm xtbopt fixed
lmseidler Oct 11, 2024
364567d
new handling for solvent and dfa availability check
lmseidler Oct 11, 2024
b7fc608
small fix 1
lmseidler Oct 11, 2024
78da17c
small fix 2
lmseidler Oct 11, 2024
e32b0b0
small fix 3
lmseidler Oct 11, 2024
61bf0ff
small fix 4
lmseidler Oct 11, 2024
222cb44
small fix 5
lmseidler Oct 11, 2024
59670ae
small fix 6
lmseidler Oct 11, 2024
44e8a27
small fix 7
lmseidler Oct 11, 2024
452364d
'legacy' load balancing for using tm
lmseidler Oct 14, 2024
ca1c03f
part json dump contains part name
lmseidler Oct 14, 2024
ceb7877
read_output reads new jsons correctly
lmseidler Oct 14, 2024
2fcc48a
read_output error fixed
lmseidler Oct 14, 2024
ee03bd8
small fix
lmseidler Oct 14, 2024
80001a3
small fix 2
lmseidler Oct 14, 2024
5388b97
improved _set_energy for property_calculator
lmseidler Oct 14, 2024
a411b4e
tm nmr prep fix
lmseidler Oct 14, 2024
7db1faf
tm nmr nucsel fix
lmseidler Oct 16, 2024
f30f58f
tm gcp+d4 bug switching disp/gcp off decision
lmseidler Oct 16, 2024
f9150db
typo fix
lmseidler Oct 16, 2024
e992f78
nmr grid settings fix
lmseidler Oct 16, 2024
65069b3
cosmors redone
lmseidler Oct 17, 2024
6337279
copy_mo/prep order never violated (hopefully)
lmseidler Oct 17, 2024
d4515ae
write_results for screening fixed when using gsolv
lmseidler Oct 17, 2024
9c3fe87
screening fixes
lmseidler Oct 17, 2024
92c7cff
better check for explicit gsolv inclusion
lmseidler Oct 17, 2024
b91f3e4
screening refienement writeresults final fix
lmseidler Oct 17, 2024
cdb4b96
small fix
lmseidler Oct 17, 2024
914874b
fixed dummy functionality + not available for tm
lmseidler Oct 17, 2024
5f25834
tm nmr fconly
lmseidler Oct 18, 2024
a7cdd59
finalized basic tm implementation
lmseidler Oct 21, 2024
47b3705
small fix
lmseidler Oct 21, 2024
a9feee8
Merge branch 'main' into dev
lmseidler Oct 21, 2024
daae3fd
setting up tests
lmseidler Oct 22, 2024
df59be7
refactoring and restructuring part architecture 1
lmseidler Oct 25, 2024
bf50a75
some dfa modifications + part_no references fixed
lmseidler Oct 28, 2024
916fd4f
some changes to code structure for less clutter
lmseidler Oct 28, 2024
22a77b6
small fix
lmseidler Oct 28, 2024
24c0870
small fix 2
lmseidler Oct 28, 2024
1b40624
small fix 3
lmseidler Oct 28, 2024
b9a2610
small fix 4
lmseidler Oct 28, 2024
1b7394f
small fix 5
lmseidler Oct 28, 2024
fa4cb55
small fix 6
lmseidler Oct 28, 2024
518219b
small fix 7
lmseidler Oct 28, 2024
10305b8
some fixes w.r.t. part execution
lmseidler Oct 28, 2024
a059dc0
refactoring and restructuring part architecture 2
lmseidler Oct 29, 2024
1df8332
small fixes
lmseidler Oct 29, 2024
19297b6
small fix
lmseidler Oct 29, 2024
dd8bcae
small fix 2
lmseidler Oct 29, 2024
f8909a6
Revert "small fix 2"
lmseidler Oct 29, 2024
e55185d
Revert "small fix"
lmseidler Oct 29, 2024
970b218
Revert "small fixes"
lmseidler Oct 29, 2024
ac7319d
Revert "refactoring and restructuring part architecture 2"
lmseidler Oct 29, 2024
00e3d30
Revert "some fixes w.r.t. part execution"
lmseidler Oct 29, 2024
c662f40
Revert "small fix 6"
lmseidler Oct 29, 2024
a9f92e3
Revert "small fix 5"
lmseidler Oct 29, 2024
1cbca98
Revert "small fix 4"
lmseidler Oct 29, 2024
a4a831e
Revert "small fix 3"
lmseidler Oct 29, 2024
a59c4ef
Revert "small fix 2"
lmseidler Oct 29, 2024
e7a8b6a
Revert "small fix"
lmseidler Oct 29, 2024
d1de268
Revert "some changes to code structure for less clutter"
lmseidler Oct 29, 2024
d896747
big part/results refactor try 1
lmseidler Oct 31, 2024
71927e5
big refactor stragglers
lmseidler Oct 31, 2024
11fe8c4
big refactor stragglers 2
lmseidler Oct 31, 2024
47f2c86
big refactor stragglers 3
lmseidler Oct 31, 2024
2cd426e
setup conformers fix
lmseidler Oct 31, 2024
2ab6617
calc boltzmannweights fix
lmseidler Oct 31, 2024
25ff146
print comparison fix
lmseidler Oct 31, 2024
435fb12
ensemble cutting fix
lmseidler Oct 31, 2024
0ae2325
some small fixes
lmseidler Oct 31, 2024
8ccfb49
optimization key error fix
lmseidler Oct 31, 2024
3215f00
orca proc fix
lmseidler Nov 4, 2024
87acdf6
small fix
lmseidler Nov 4, 2024
faef0a7
small fix 2
lmseidler Nov 4, 2024
58a4f62
optimization key error fix
lmseidler Nov 4, 2024
1865241
print_comparison fix
lmseidler Nov 4, 2024
acbf753
moved _write_results call and fixed results appending to ensemble
lmseidler Nov 4, 2024
37f9b79
small fix
lmseidler Nov 4, 2024
bb54ca1
moving around xtb energies etc
lmseidler Nov 4, 2024
a138dda
small fix
lmseidler Nov 4, 2024
d7aa380
small fix 2
lmseidler Nov 4, 2024
8dd6fd2
small fix 3
lmseidler Nov 4, 2024
87b9243
output writing/printing refactor
lmseidler Nov 4, 2024
ce81e5e
small fixes
lmseidler Nov 4, 2024
5d63879
small fix
lmseidler Nov 4, 2024
b9456c7
small print_comparison fix
lmseidler Nov 4, 2024
662dd01
small fix
lmseidler Nov 5, 2024
05d166d
small fix 2
lmseidler Nov 5, 2024
428c0db
small fix 3
lmseidler Nov 5, 2024
07d6b61
small fix 4
lmseidler Nov 5, 2024
6cbe2b7
small fix 5
lmseidler Nov 5, 2024
ea464cb
small fix 6
lmseidler Nov 5, 2024
90f1536
properties calculator fix
lmseidler Nov 5, 2024
dd25162
small fix
lmseidler Nov 5, 2024
e19bf93
some changes to read_input
lmseidler Nov 5, 2024
cd089f0
ensembledata read_input fix
lmseidler Nov 5, 2024
9d7a963
Resolve merge conflicts
lmseidler Nov 5, 2024
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small fix 4
  • Loading branch information
lmseidler committed Oct 11, 2024
commit 61bf0ffb73b5474c7c7bc6a9e7b0d042e648d266
13 changes: 8 additions & 5 deletions src/censo/ensembleopt/optimization.py
Original file line number Diff line number Diff line change
@@ -20,11 +20,14 @@
class Optimization(EnsembleOptimizer):
_part_no = "2"

__solv_mods = tuple(
t
for t in reduce(lambda x, y: x + y, (SOLV_MODS[prog] for prog in PROGS))
if t not in ("cosmors", "cosmors-fine")
)
__solv_mods = {
prog: tuple(
t
for t in reduce(lambda x, y: x + y, SOLV_MODS[prog])
if t not in ("cosmors", "cosmors-fine")
)
for prog in PROGS
}

_grid = "high"

2 changes: 1 addition & 1 deletion src/censo/ensembleopt/refinement.py
Original file line number Diff line number Diff line change
@@ -16,7 +16,7 @@ class Refinement(Screening):

_grid = "high+"

__solv_mods = reduce(lambda x, y: x + y, (SOLV_MODS[prog] for prog in PROGS))
__solv_mods = {prog: reduce(lambda x, y: x + y, SOLV_MODS[prog]) for prog in PROGS}
# __gsolv_mods = reduce(lambda x, y: x + y, GSOLV_MODS.values())

_options = {
2 changes: 1 addition & 1 deletion src/censo/ensembleopt/screening.py
Original file line number Diff line number Diff line change
@@ -23,7 +23,7 @@ class Screening(Prescreening):

_grid = "low+"

__solv_mods = reduce(lambda x, y: x + y, (SOLV_MODS[prog] for prog in PROGS))
__solv_mods = {prog: reduce(lambda x, y: x + y, SOLV_MODS[prog]) for prog in PROGS}
# __gsolv_mods = reduce(lambda x, y: x + y, GSOLV_MODS.values())

_options = {