Code

Merge MOFid 2024#37

Code

Merged

KunhuanLiu merged 79 commits intosnurr-group:mastersnurr-group/mofid:masterfrom dweber2022:masterdweber2022/mofid2024:masterCopy head branch name to clipboardAug 28, 2024

+6,594,329-119,355

Commits

Commits on Jun 26, 2024

• ignore conventional virtualenv names

  dweber2022

  committed
  5dd937c

• (temporary) force gcc-10 and g++-10 compiler versions

  dweber2022

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  6818073

• (temporary) comment out install_requires for Python 2.x configs

  dweber2022

  committed
  80374a1

• Create main.yml

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  authored
  f125081

• Update main.yml

  dweber2022

  authored
  37789df

• test workflow response to intentional test fail

  dweber2022

  committed
  7955d67

• Update check_mof_composition.py

  dweber2022

  authored
  a448b81

• remove intentional test fail

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  committed
  30067ea

Commits on Jul 1, 2024

• upgrade Eigen from 3.3.7 to 3.3.9

  dweber2022

  committed
  b96936a

• upgrade Eigen from 3.3.9 to 3.4.0

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  8042677

• apply tabs to spaces filter for all Python files

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  committed
  901c59b

• apply tabs to spaces filter for all Python files

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  committed
  cf5b336

• add workflow path filters

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  committed
  5330877

• upgrade Systre to 20.8.0

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  committed
  5f03203

Commits on Jul 8, 2024

• add GTest framework to project, modify compile flags

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  committed
  e5fa45e

Commits on Jul 9, 2024

• add correct command substitution to Makefile

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  107af26

• implement invectortest

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  committed
  7e2b07d

• add unit tests to CI

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  committed
  0b545f5

• parallelize exe target in Makefile

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  8214996

• add mofidtest library

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  afb25ee

• add OBDetails unit test

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  0490ecf

• find OpenBabel package and link mofidtest and openbabel libraries

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  86c918c

• add paths for find_package for OpenBabel

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  4d24f47

• add OBDetails unit test

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  committed
  3905346

• add OBDetails unit test

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  committed
  3f2df58

Commits on Jul 10, 2024

• add OBDetails unit test

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  committed
  c44ac93

• add OBDetails unit test

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  committed
  d695f06

• remove dead code

  dweber2022

  committed
  93d0a8d

• add OBDetails unit test

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  committed
  f4e65f3

• finish basic unit tests for OBDetails

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  28e7772

Commits on Jul 15, 2024

• remove example.cpp

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  committed
  b1cb36a

Commits on Jul 22, 2024

• update to match Makefile changes

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  89a8825

• add Makefile targets for unit/integration tests and debug/release builds

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  d65b18f

• make test build optional

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  committed
  0594412

• remove unused Travis CI file

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  committed
  c935b9e

Commits on Jul 23, 2024

• explicitly disable building tests for init target

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  committed
  35cd7f9

• index on master: 35cd7f9 explicitly disable building tests for init target

  dweber2022

  committed
  2afa772

• WIP on master: 35cd7f9 explicitly disable building tests for init target

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  01efe53

• explicitly make Output directory

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  committed
  ed3fe49

Commits on Jul 24, 2024

• improve check_intermediate script

  dweber2022

  committed
  b990eca

• add more info to test output

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  committed
  8f689b1

• add verbose flag to check_intermediate

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  c856440

Commits on Jul 29, 2024

• add directory variables to Makefile and compile Python bindings

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  committed
  2441341

• update workflow

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  committed
  0ac9a79

• fix ctest test-dir argument

  dweber2022

  committed
  55599ad

• update check_intermediate to use check_file.py and compare molecule attributes

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  committed
  2aaae80

• fix workflow/Makefile ordering bug

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  committed
  cf78746

• fix workflow syntax error

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  3b5e98d

• find path to site-packages

  dweber2022

  committed
  157254d

• fix command to find Python site-packages directory

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  committed
  c2aa2c7

Commits on Jul 31, 2024

• update test targets in Makefile and improve test output

  dweber2022

  committed
  41fe831

• output test_intermediate mismatches to Mismatch directory; update workflow to upload mismatches

  dweber2022

  committed
  d177333

Commits on Aug 5, 2024

• switch from gcc 10.5 to gcc 11.3

  dweber2022

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  6da55d7

• remove MD files (moved to docs) and update README

  dweber2022

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  c65fcc0

• remove openbabel

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  committed
  d0822b6

• add openbabel as submodule

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  committed
  8a21d6f

• migrate to openbabel 3.x

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  committed
  f7f04d6

• migrate to openbabel 3.x

  dweber2022

  committed
  f20abdd

Commits on Aug 6, 2024

• migrate to openbabel 3.x

  dweber2022

  committed
  f2ecb9e

• migrate to openbabel 3.x

  dweber2022

  committed
  e241e8b

• migrate to openbabel 3.x

  dweber2022

  committed
  4842be7

• resolve BABEL_LIBDIR missing (see http://www0.cs.ucl.ac.uk/staff/ucacbbl/openbabel/index.html)

  dweber2022

  committed
  2c9fd4e

• update checks for orig_mol.cif

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  committed
  dd59757

Commits on Aug 7, 2024

• upgrade GTest to 1.15.2

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  committed
  acb492b

• remove .gitmodules

  dweber2022

  committed
  ee45732

• remove openbabel

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  committed
  4335ad9

• add openbabel

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  committed
  8406c5f

Commits on Aug 13, 2024

• refactor print into logging, added checks for atoms and bonds

  dweber2022

  committed
  4b19074

• update bond checks

  dweber2022

  committed
  645644d

Commits on Aug 14, 2024

• add CIF comparison executable

  dweber2022

  committed
  f0b1eb1

• update regex pattern for diff check

  dweber2022

  committed
  e0ab899

Commits on Aug 19, 2024

• overhaul atom and bond comparisons

  dweber2022

  committed
  793d8ec

Commits on Aug 21, 2024

• update README

  dweber2022

  committed
  1b45c52

• remove extraneous config files

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  committed
  6db91b0

• update README

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  committed
  c180045

Commits on Aug 26, 2024

• update Dockerfile and add dockerignore

  dweber2022

  committed
  6d92577

Commits on Aug 27, 2024

• add commit ref to MOFid and MOFkey

  dweber2022

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  e45deec

• catch OSError if not a Git repo

  dweber2022

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  3f6ad57

• make check_run_mofid ignore commit ref

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  committed
  79e2668