Code

Quantum water heat capacity recipe#76

Code

Merged

ceriottm merged 28 commits intomainlab-cosmo/atomistic-cookbook:mainfrom heat-capacitylab-cosmo/atomistic-cookbook:heat-capacityCopy head branch name to clipboardSep 21, 2024

+808-1

Commits

Commits on Sep 17, 2024

• Copy path-integrals

  frostedoyster

  committed
  942f3b8

• Clean up from PIGLET

  frostedoyster

  committed
  27c3724

• Merge branch 'main' into heat-capacity

  DavideTisi

  authored
  203f60a

Commits on Sep 18, 2024

• Heat capacity tutorial draft

  frostedoyster

  committed
  3f191e4

• Add heat capacity example to docs index

  frostedoyster

  committed
  74eb0d2

• Better comments for the heat capacity recipe

  frostedoyster

  committed
  c985c0c

• Fix estimator mess

  frostedoyster

  committed
  d77fb5c

• Fix linter?

  frostedoyster

  committed
  669f0e3

• Small tweaks

  frostedoyster

  committed
  5d230d7

Commits on Sep 19, 2024

• Set manually the fd_delta value for the sc estimator

  ceriottm

  committed
  4017a41

Commits on Sep 20, 2024

• Tweaked parameters to get better finite-difference accuracy

  ceriottm

  committed
  77217ba

Commits on Sep 21, 2024

• Error estimates

  frostedoyster

  committed
  683f21c

• More explanation

  frostedoyster

  committed
  2b5db8d

• Updated heat capacity example to my satisfaction

  ceriottm

  committed
  139b730

• Copy path-integrals

  

  frostedoyster

  authored and

  ceriottm

  committed
  c2a5b3a

• Clean up from PIGLET

  

  frostedoyster

  authored and

  ceriottm

  committed
  762a2c8

• Heat capacity tutorial draft

  

  frostedoyster

  authored and

  ceriottm

  committed
  3903624

• Add heat capacity example to docs index

  

  frostedoyster

  authored and

  ceriottm

  committed
  1e879bd

• Better comments for the heat capacity recipe

  

  frostedoyster

  authored and

  ceriottm

  committed
  a193ab1

• Fix estimator mess

  

  frostedoyster

  authored and

  ceriottm

  committed
  f46401c

• Fix linter?

  

  frostedoyster

  authored and

  ceriottm

  committed
  3d82def

• Small tweaks

  

  frostedoyster

  authored and

  ceriottm

  committed
  8e35bd7

• Set manually the fd_delta value for the sc estimator

  ceriottm

  committed
  80a0506

• Tweaked parameters to get better finite-difference accuracy

  ceriottm

  committed
  4001506

• Error estimates

  

  frostedoyster

  authored and

  ceriottm

  committed
  8fcf8ad

• More explanation

  

  frostedoyster

  authored and

  ceriottm

  committed
  4b3466c

• Updated heat capacity example to my satisfaction

  ceriottm

  committed
  77597cf

• Merge branch 'heat-capacity' of github.com:lab-cosmo/software-cookbook into heat-capacity

  ceriottm

  committed
  f17b62c