Code

censo 2.1.1#63

Code

Merged

lmseidler merged 143 commits intomaingrimme-lab/CENSO:mainfrom devgrimme-lab/CENSO:devCopy head branch name to clipboardNov 5, 2024

+1,774-1,998

Commits

Commits on Sep 26, 2024

• prepare reload capability

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  decddf5

• reload capability

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Commits on Sep 27, 2024

• tm proc basic setup

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• tm proc basic setup

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• tm prep almost done

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Commits on Sep 30, 2024

• sm/prog compatibility check

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  860a4d8

• settings case insensitive

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  a76fa13

• tm solvation cosmo + dcosmors done, cosmors basics

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• optimization additional sort

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Commits on Oct 1, 2024

• cosmors gsolv calculation basics

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• tm gsolv sp calls

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Commits on Oct 2, 2024

• change on how to copy mo

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• turbomole single-point

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• cosmors done

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• tm xtb_opt done

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Commits on Oct 4, 2024

• tm nmr done

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• property calculations boilerplate class

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  30c9b57

• cosmors gsolv calculation done

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  6e31195

• property boilerplate

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  94d7958

• hopefully removed all faulty format strings

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• fixed missing tm import

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• next try

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• next try 2

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• fixed cml parser

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• parallel call fix

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  ec6d959

• loglevel setting cml

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• proper environment variable setting (no strings allowed)

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  6577552

• fixed missing cefine call

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• fixed outdated code?

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  19ea0a2

• fixed usage of 'solvent'

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  e3770bf

• fixed solvation in tm prep

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Commits on Oct 7, 2024

• tm cefine prep change

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• formatting

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• formatting again

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Commits on Oct 9, 2024

• log level adjustable via cml

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• cefine fix?

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  afbc53c

• added basis lookup for turbomole

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Commits on Oct 10, 2024

• tm encoding

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  662f78e

• cefine proper error handling

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  b0c9d05

• subprocess error reraise + removed tm file encoding

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  62f06f9

• coord file generation order fix

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  e61d011

• turbomole gcp + d4 bug avoided

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  ef4c647

• turbomole gcp + d4 bug avoided for real now

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  2816763

• r2scan-3c turbomole grid fix

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  68b544e

• tm solv prep missing newlines fix

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Commits on Oct 11, 2024

• tm copy mo moved before prep

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• tm xtbopt fixed

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• new handling for solvent and dfa availability check

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• small fix 1

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• small fix 2

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• small fix 3

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• small fix 4

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• small fix 5

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• small fix 6

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• small fix 7

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Commits on Oct 14, 2024

• 'legacy' load balancing for using tm

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• part json dump contains part name

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• read_output reads new jsons correctly

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  ceb7877

• read_output error fixed

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  2fcc48a

• small fix

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• small fix 2

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  80001a3

• improved _set_energy for property_calculator

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  5388b97

• tm nmr prep fix

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  a411b4e

Commits on Oct 16, 2024

• tm nmr nucsel fix

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  7db1faf

• tm gcp+d4 bug switching disp/gcp off decision

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• typo fix

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  f9150db

• nmr grid settings fix

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  e992f78

Commits on Oct 17, 2024

• cosmors redone

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  65069b3

• copy_mo/prep order never violated (hopefully)

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• write_results for screening fixed when using gsolv

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  d4515ae

• screening fixes

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  9c3fe87

• better check for explicit gsolv inclusion

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  92c7cff

• screening refienement writeresults final fix

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  committed
  b91f3e4

• small fix

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  cdb4b96

• fixed dummy functionality + not available for tm

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  914874b

Commits on Oct 18, 2024

• tm nmr fconly

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Commits on Oct 21, 2024

• finalized basic tm implementation

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• small fix

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• Merge branch 'main' into dev

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  authored
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Commits on Oct 22, 2024

• setting up tests

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Commits on Oct 25, 2024

• refactoring and restructuring part architecture 1

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  committed
  df59be7

Commits on Oct 28, 2024

• some dfa modifications + part_no references fixed

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  bf50a75

• some changes to code structure for less clutter

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• small fix

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• small fix 2

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• small fix 3

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• small fix 4

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• small fix 5

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• small fix 6

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• small fix 7

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• some fixes w.r.t. part execution

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Commits on Oct 29, 2024

• refactoring and restructuring part architecture 2

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• small fixes

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• small fix

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• small fix 2

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• Revert "small fix 2"

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• Revert "small fix"

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• Revert "small fixes"

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• Revert "refactoring and restructuring part architecture 2"

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• Revert "some fixes w.r.t. part execution"

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• Revert "small fix 6"

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• Revert "small fix 5"

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• Revert "small fix 4"

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• Revert "small fix 3"

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• Revert "small fix 2"

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• Revert "small fix"

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• Revert "some changes to code structure for less clutter"

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Commits on Oct 31, 2024

• big part/results refactor try 1

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• big refactor stragglers

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• big refactor stragglers 2

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• big refactor stragglers 3

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  47f2c86

• setup conformers fix

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  2cd426e

• calc boltzmannweights fix

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  2ab6617

• print comparison fix

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  25ff146

• ensemble cutting fix

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• some small fixes

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  0ae2325

• optimization key error fix

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Commits on Nov 4, 2024

• orca proc fix

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  3215f00

• small fix

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• small fix 2

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• optimization key error fix

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• print_comparison fix

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  1865241

• moved _write_results call and fixed results appending to ensemble

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  committed
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• small fix

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• moving around xtb energies etc

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• small fix

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• small fix 2

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• small fix 3

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• output writing/printing refactor

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  87b9243

• small fixes

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  ce81e5e

• small fix

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  5d63879

• small print_comparison fix

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Commits on Nov 5, 2024

• small fix

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• small fix 2

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• small fix 3

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• small fix 4

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• small fix 5

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• small fix 6

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• properties calculator fix

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  90f1536

• small fix

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  dd25162

• some changes to read_input

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  e19bf93

• ensembledata read_input fix

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• Resolve merge conflicts

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  committed
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