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Merge MOFid 2024 #37

Merged
merged 79 commits into from
Aug 28, 2024
Merged

Merge MOFid 2024 #37

merged 79 commits into from
Aug 28, 2024

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dweber2022
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@dweber2022
ignore conventional virtualenv names
5dd937c
@dweber2022
(temporary) force gcc-10 and g++-10 compiler versions
6818073
@dweber2022
(temporary) comment out install_requires for Python 2.x configs
80374a1
@dweber2022
Create main.yml
f125081
@dweber2022
Update main.yml
37789df
@dweber2022
test workflow response to intentional test fail
7955d67
@dweber2022
Update check_mof_composition.py
a448b81
@dweber2022
remove intentional test fail
30067ea
@dweber2022
upgrade Eigen from 3.3.7 to 3.3.9
b96936a
@dweber2022
upgrade Eigen from 3.3.9 to 3.4.0
8042677
@dweber2022
apply tabs to spaces filter for all Python files
901c59b
@dweber2022
apply tabs to spaces filter for all Python files
cf5b336
@dweber2022
add workflow path filters
5330877
@dweber2022
upgrade Systre to 20.8.0
5f03203
@dweber2022
add GTest framework to project, modify compile flags
e5fa45e
@dweber2022
add correct command substitution to Makefile
107af26
@dweber2022
implement invectortest
7e2b07d
@dweber2022
add unit tests to CI
0b545f5
@dweber2022
parallelize exe target in Makefile
8214996
@dweber2022
add mofidtest library
afb25ee
@dweber2022
add OBDetails unit test
0490ecf
@dweber2022
find OpenBabel package and link mofidtest and openbabel libraries
86c918c
@dweber2022
add paths for find_package for OpenBabel
4d24f47
@dweber2022
add OBDetails unit test
3905346
@dweber2022
add OBDetails unit test
3f2df58
@dweber2022
add OBDetails unit test
c44ac93
@dweber2022
add OBDetails unit test
d695f06
@dweber2022
remove dead code
93d0a8d
@dweber2022
add OBDetails unit test
f4e65f3
@dweber2022
finish basic unit tests for OBDetails
28e7772
@dweber2022
migrate to openbabel 3.x
f7f04d6
@dweber2022
migrate to openbabel 3.x
f20abdd
@dweber2022
migrate to openbabel 3.x
f2ecb9e
@dweber2022
migrate to openbabel 3.x
e241e8b
@dweber2022
migrate to openbabel 3.x
4842be7
@dweber2022
resolve BABEL_LIBDIR missing (see http://www0.cs.ucl.ac.uk/staff/ucac…
2c9fd4e 
…bbl/openbabel/index.html)
@dweber2022
update checks for orig_mol.cif
dd59757
@dweber2022
upgrade GTest to 1.15.2
acb492b
@dweber2022
remove .gitmodules
ee45732
@dweber2022
remove openbabel
4335ad9
@dweber2022
add openbabel
8406c5f
@dweber2022
refactor print into logging, added checks for atoms and bonds
4b19074
@dweber2022
update bond checks
645644d
@dweber2022
add CIF comparison executable
f0b1eb1
@dweber2022
update regex pattern for diff check
e0ab899
@dweber2022
overhaul atom and bond comparisons
793d8ec
@dweber2022
update README
1b45c52
@dweber2022
remove extraneous config files
6db91b0
@dweber2022
update README
c180045
@dweber2022
update Dockerfile and add dockerignore
6d92577
@dweber2022
add commit ref to MOFid and MOFkey
e45deec
@dweber2022
catch OSError if not a Git repo
3f6ad57
@dweber2022
make check_run_mofid ignore commit ref
79e2668
@KunhuanLiu
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KunhuanLiu commented Aug 28, 2024 •
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Thanks Darin!
Just to keep track of the changes: (fill me in if I miss anything!)

  • updated dependencies
  • tested the compilation with the gcc 11.x
  • unit testing module
  • comparison function of two crystal structure of OBMol
  • workflow for continuous integration
  • removal of support for python 2.x

@KunhuanLiu KunhuanLiu self-assigned this Aug 28, 2024
@dweber2022 dweber2022 added the enhancement New feature or request label Aug 28, 2024
This was linked to issues Aug 28, 2024
Unable to build with gcc11.3 #36
Closed
Update Open Babel #13
Closed
Update Open Babel dependency & Continuous Integration #33
Closed
@KunhuanLiu KunhuanLiu merged commit 799c50c into snurr-group:master Aug 28, 2024
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Unable to build with gcc11.3 Update Open Babel dependency & Continuous Integration Update Open Babel
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@dweber2022 @KunhuanLiu