Code

Develop#39

Code

Merged

kbspooner merged 74 commits intomasterSMTG-Bham/ThermoParser:masterfrom developSMTG-Bham/ThermoParser:developCopy head branch name to clipboardOct 24, 2022

+76,651-234,099

Commits

Commits on Feb 11, 2021

• Added data writing tools

  Show description for b2c2687
  kbspooner

  committed
  b2c2687

Commits on Feb 12, 2021

• fix ipython

  Show description for 9d0b457
  kbspooner

  committed
  9d0b457

Commits on Mar 12, 2021

• enable amset to work with n and p type doping

  Show description for ef3b8bd
  kbspooner

  committed
  ef3b8bd

• bug fixes

  kbspooner

  committed
  fda2b33

Commits on Mar 17, 2021

• boltztrap flexbility and bug fixes

  Show description for ba8c067
  kbspooner

  committed
  ba8c067

• Merge branch 'develop' into get-data

  kbspooner

  authored
  a72aa9a

• bug fix

  kbspooner

  committed
  7e839ee

Commits on Mar 19, 2021

• allow multiple data files and directions in add_cumkappa

  Show description for b9ec38d
  kbspooner

  committed
  b9ec38d

• command-line data extraction of zt and kappa

  kbspooner

  committed
  df1cb33

Commits on Mar 23, 2021

• added cumkappa-writing function and script; bug fixes

  

  Kieran B Spooner

  committed
  76376fe

Commits on Mar 29, 2021

• bug fix

  

  Kieran B Spooner

  committed
  e37c181

Commits on Apr 2, 2021

• New amset_mesh outputs, bug fixes

  Show description for 336cce2
  

  Kieran B Spooner

  committed
  336cce2

Commits on Apr 12, 2021

• bug fix

  

  Kieran B Spooner

  committed
  c3d4308

Commits on Apr 13, 2021

• Added data writing tools

  Show description for db56e9c
  

  kbspooner

  authored and

  Kieran B Spooner

  committed
  db56e9c

• fix ipython

  Show description for 964c4d7
  

  kbspooner

  authored and

  Kieran B Spooner

  committed
  964c4d7

• bug fix

  

  Kieran B Spooner

  committed
  b469d3b

• Merge branch 'init-test' of https://github.com/kbspooner/ThermoPlotter into init-test

  

  Kieran B Spooner

  committed
  fa07360

Commits on Apr 21, 2021

• normalise weighted_rates weighting

  

  Kieran B Spooner

  committed
  17d8a63

Commits on Apr 30, 2021

• bug fix

  

  Kieran B Spooner

  committed
  719a0da

Commits on May 24, 2021

• Robust unit conversions, bug fixes

  Show description for d8964d4
  

  Kieran B Spooner

  committed
  d8964d4

• Merge branch 'custom-units' into init-test

  kbspooner

  authored
  0985e32

• Merge branch 'custom-units' into stacked-cumkappa

  kbspooner

  authored
  ecd4926

• bug fix

  

  Kieran B Spooner

  committed
  0e79836

Commits on May 25, 2021

• Merge pull request #24 from SMTG-UCL/init-test

  Show description for 2686dc1
  dandavies99

  authored
  2686dc1

• Merge branch 'custom-units' into stacked-cumkappa

  kbspooner

  authored
  973f2e9

• Merge pull request #25 from SMTG-UCL/stacked-cumkappa

  Show description for 950d797
  dandavies99

  authored
  950d797

• bug fix

  

  Kieran B Spooner

  committed
  49b793e

• Merge pull request #26 from SMTG-UCL/custom-units

  Show description for 4c6aa0f
  dandavies99

  authored
  4c6aa0f

Commits on May 26, 2021

• Begin various linting, remove unused imports etc

  

  Daniel Davies

  authored and

  Daniel Davies

  committed
  e15e72f

Commits on May 27, 2021

• fix legend bugs

  

  Kieran B Spooner

  committed
  707eb59

Commits on Jun 1, 2021

• bug fix

  Show description for 6b79fa8
  

  Kieran B Spooner

  committed
  6b79fa8

Commits on Jun 18, 2021

• new vasp setup module

  Show description for 7f4e147
  

  Kieran B Spooner

  committed
  7f4e147

Commits on Jun 24, 2021

• added cli for kpoint and kpar generators

  

  Kieran B Spooner

  committed
  054ee8d

• gen-kpar now reads automatic mesh KPOINTS files and is more

  Show description for c7d2420
  

  Kieran B Spooner

  committed
  c7d2420

Commits on Jun 25, 2021

• added more input types for vasp setup

  

  Kieran B Spooner

  committed
  1bb9d8b

Commits on Jul 16, 2021

• very wip, not fit for use

  Show description for bce53c2
  

  Kieran B Spooner

  committed
  bce53c2

Commits on Aug 18, 2021

• wip but working click interface

  Show description for 093b6d8
  

  Kieran B Spooner

  committed
  093b6d8

Commits on Aug 19, 2021

• completed basic click functionality

  Show description for f664cce
  kbspooner

  committed
  f664cce

Commits on Aug 23, 2021

• bug fixes

  kbspooner

  committed
  de263b9

Commits on Sep 23, 2021

• Merge pull request #27 from SMTG-UCL/fix-legend

  Show description for 975ee21
  dandavies99

  authored
  975ee21

Commits on Nov 22, 2021

• wip commit for internal file sharing

  kbspooner

  committed
  0b715e9

Commits on Feb 3, 2022

• Expanded cli with graphs and data retrieval, numerous improvements

  Show description for 7265c10
  kbspooner

  committed
  7265c10

Commits on Feb 4, 2022

• Bug fixes

  Show description for 8dfdb66
  kbspooner

  committed
  8dfdb66

Commits on Feb 7, 2022

• Phonon + DoS, devolved avg-rates and panda-friendly cumkappa

  Show description for 940dfb7
  kbspooner

  committed
  940dfb7

Commits on Feb 14, 2022

• finished new cli, bug fixes etc.

  Show description for 8324827
  

  Kieran B. Spooner

  committed
  8324827

Commits on Feb 16, 2022

• verbose output, bug fixes etc.

  Show description for 1b37838
  

  Kieran B. Spooner

  committed
  1b37838

Commits on Mar 3, 2022

• **BREAKING CHANGES** simpifies axes, bug fixes etc.

  

  Kieran B. Spooner

  committed
  b516c3f

Commits on Mar 15, 2022

• New tutorialised examples, bug fixes

  

  Kieran B. Spooner

  committed
  39a61e5

Commits on Mar 18, 2022

• new functions, bug fixes and performance updates

  Show description for 39fcf64
  

  Kieran B. Spooner

  committed
  39fcf64

Commits on Mar 28, 2022

• Rearranged examples, bug fixes and upgrades

  

  Kieran B. Spooner

  committed
  999a0a4

Commits on Mar 29, 2022

• test update

  

  Kieran B. Spooner

  committed
  90556a6

• Merge pull request #30 from SMTG-UCL/simplify-axes

  Show description for 1aea199
  kbspooner

  authored
  1aea199

Commits on Apr 7, 2022

• bug fixes and clarifications

  

  Kieran B. Spooner

  committed
  a32effd

• Merge pull request #31 from SMTG-UCL/bug-fix

  Show description for 1d1144f
  kbspooner

  authored
  1d1144f

Commits on Apr 8, 2022

• bug fixes

  

  Kieran B. Spooner

  committed
  3c00888

Commits on Apr 12, 2022

• update tests

  

  Kieran B. Spooner

  committed
  a43d2e8

• Merge pull request #33 from SMTG-UCL/bug-fix

  Show description for c537832
  kbspooner

  authored
  c537832

Commits on Apr 14, 2022

• bug fix fix

  

  Kieran B. Spooner

  committed
  1b55659

• Merge pull request #34 from SMTG-UCL/bug-fix

  Show description for 5ae2c84
  kbspooner

  authored
  5ae2c84

Commits on Aug 4, 2022

• Directional average default change, bug fixes

  Show description for 9cce7b0
  

  Kieran B. Spooner

  committed
  9cce7b0

Commits on Aug 11, 2022

• option to show not save, robustness

  Show description for 418fb6c
  

  Kieran B. Spooner

  committed
  418fb6c

Commits on Aug 18, 2022

• tp get zt --max, bug fixes and test updates

  

  Kieran B. Spooner

  committed
  9151c5d

• Merge pull request #35 from SMTG-UCL/bug-fix

  Show description for 7cc5bed
  kbspooner

  authored
  7cc5bed

• Merge branch 'develop' into docstrings-tidy

  kbspooner

  authored
  2ec2c1b

• Merge pull request #36 from SMTG-UCL/docstrings-tidy

  Show description for 9a9ce09
  kbspooner

  authored
  9a9ce09

Commits on Aug 22, 2022

• update tutorialised examples, bug fixes

  

  Kieran B. Spooner

  committed
  edf8ad4

• Merge pull request #37 from SMTG-UCL/docs

  Show description for 04c3f32
  kbspooner

  authored
  04c3f32

Commits on Sep 12, 2022

• Update docs

  Show description for 15dc788
  

  Kieran B. Spooner

  committed
  15dc788

Commits on Oct 4, 2022

• added dataset merging, qol improvements

  Show description for 07b5958
  

  Kieran B. Spooner

  committed
  07b5958

Commits on Oct 11, 2022

• expanded cli, bugfixes and maintainability

  Show description for 4e8c46f
  

  Kieran B. Spooner

  committed
  4e8c46f

Commits on Oct 20, 2022

• **BREAKING CHANGES last update** smeared dos, docs

  Show description for 9e7bd37
  

  Kieran B. Spooner

  committed
  9e7bd37

Commits on Oct 24, 2022

• Docs and website overhaul

  Show description for eefcfce
  

  Kieran B. Spooner

  committed
  eefcfce

• Merge pull request #38 from SMTG-UCL/docs

  Show description for 7ace126
  kbspooner

  authored
  7ace126

• Merge branch 'master' into develop

  kbspooner

  authored
  b05e037