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Releases: cheminfo-py/xtbservice

v0.4.0

31 Jan 23:10
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Added first Raman approximation
Start spectra at 0

v0.3.10

08 Dec 16:05
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  • Customize atom threshold
  • Revised hashing

v0.3.9

21 Nov 15:56
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Fix: simulations now work for diatomics

v0.3.8

12 Nov 08:06
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Adding logging and tighter timeout control

v0.3.5

09 Nov 11:27
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  • enable tuning of WORKERS and OMP_THREADS

v0.3.3 increase default cutoff

09 Nov 08:50
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  • increase default cutoff

v0.3.2

05 Oct 12:01
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  • Do no longer run the cache lookup within the timeout decorator.
    This seems to open an additional process which slows things down.

v0.3.1

05 Oct 06:23
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Includes fix for incorrect mode type assignment.

v0.3.0

04 Oct 15:39
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fix: broken ref

v0.2.0

23 Sep 10:06
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chore: cleanup