Code

New_add_doc#71

Code

Merged

alanwilter merged 43 commits intomasteralanwilter/acpype:masterfrom new_add_docalanwilter/acpype:new_add_docCopy head branch name to clipboardJan 3, 2022

+2,744-935

Commits

Commits on Dec 25, 2021

• Avoid simple pass in Exceptions

  alanwilter

  committed
  d661575

Commits on Dec 26, 2021

• Restrict coverage folders in GH action

  alanwilter

  committed
  4050097

• Removed ipython from poetry

  alanwilter

  committed
  0d6a015

• Refactored copy_log in cli.py

  alanwilter

  committed
  ea1b454

• How to setup for dev

  alanwilter

  committed
  0b055e1

• Improved exception handling

  alanwilter

  committed
  5cf083f

Commits on Dec 27, 2021

• Added a janitor fixture for pytest

  alanwilter

  committed
  3865796

• Fixed ver_today with pcregrep (linux/macos)

  alanwilter

  committed
  c253ad6

• Remove ipython dev dependency

  alanwilter

  committed
  a2d7578

• Test verboless

  alanwilter

  committed
  c92dddf

• Fixed bug for sorted atomPairs

  alanwilter

  committed
  968c5b4

• Test ILDN with -z exception

  alanwilter

  committed
  067d2c3

• Test ILDN with -z exception improved

  alanwilter

  committed
  7475e25

• Corrected logger().exception use

  alanwilter

  committed
  80def30

• Install poetry via curl

  alanwilter

  committed
  1e4d312

• Pytest in random order

  alanwilter

  committed
  57282d3

Commits on Dec 28, 2021

• Test for corrupt glycam

  alanwilter

  committed
  3a0c8a5

• Added sphinx and docs

  alanwilter

  committed
  b15e66f

Commits on Dec 29, 2021

• Adding docs, just starting

  alanwilter

  committed
  c6eadd3

Commits on Dec 30, 2021

• Fixed some badges

  alanwilter

  committed
  4b49025

• Added info about documenting

  alanwilter

  committed
  78e7bd8

• Improved doc example

  alanwilter

  committed
  257a614

• Trying to refine actions

  alanwilter

  committed
  b8bda83

• Use dynamic year for copyright

  alanwilter

  committed
  2b575c0

Commits on Dec 31, 2021

• Tests for mol and mdl formats

  alanwilter

  committed
  1091fef

• Test sqm fails due to wrong charge input

  alanwilter

  committed
  aa1d464

• Typings and docs

  alanwilter

  committed
  ec6b913

• Test for ekFlag

  alanwilter

  committed
  a903164

• Try/exception around setResNameCheckCoords()

  alanwilter

  committed
  d2e9f70

• Remove try/exception around os.chdir(mol.rootDir)

  alanwilter

  committed
  834bcbc

• Tests about resname

  alanwilter

  committed
  f9da23d

• tests for empty amber files

  alanwilter

  committed
  5386832

• Test mol geometry

  alanwilter

  committed
  4a0df13

• Check resname

  alanwilter

  committed
  ae5a8f6

Commits on Jan 1, 2022

• convertSmilesToMol2: redundant obabel check

  alanwilter

  committed
  47bad5e

• Increasing coverage about charges

  alanwilter

  committed
  c2a17c7

• Fixed regex in ver_today.sh

  alanwilter

  committed
  a3fb425

Commits on Jan 3, 2022

• Poetry added pyupgrade, pre-commit and sphinx

  alanwilter

  committed
  7727fa5

• Make check_acpype.py to work, still need more

  alanwilter

  committed
  e6c78b4

• Pyupgraded

  alanwilter

  committed
  fd5ffdb

• Added printErrorQuoted

  alanwilter

  committed
  1dc6525

• pre-commit end-of-file-fixer

  alanwilter

  committed
  1e64063

• pid and docstrings errors cleared

  alanwilter

  committed
  4fea36f