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Change to scikit-build-core build system #107

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efd9e34
xhpi trace
lcs551 Jan 23, 2023
7044b8f
all parameters completed
lcs551 Feb 14, 2023
a8965ce
Fixed duplicate outputs
lcs551 Feb 14, 2023
afb64db
plevin pybind
lcs551 Feb 16, 2023
2ec8d3e
plevin algorithm working
lcs551 Feb 16, 2023
99bfe91
trp rings fixed
lcs551 Feb 16, 2023
e98e4fb
final changes
lcs551 Feb 16, 2023
ad54e25
Fixed hudson theta and get_aromatic_centre
lcs551 Feb 24, 2023
31005a6
get_aromatic_centre and find_aromatic_plane rewritten
lcs551 Jul 24, 2023
294650d
rewrote ch_atom pairs
lcs551 Jul 26, 2023
ec464db
sugar face pybind
lcs551 Jul 26, 2023
9af9444
nearly finding xhpi
lcs551 Aug 2, 2023
186abaa
fixed duplicates
lcs551 Aug 3, 2023
729b467
TrpA+TrpB sorted
lcs551 Aug 7, 2023
de74ada
xhpi and get_sugar_face done
lcs551 Aug 8, 2023
f516c79
fixed angle issue
lcs551 Aug 9, 2023
27c5738
TrpA&B fixed + now one ring can have multiple CH/π
lcs551 Aug 9, 2023
772bd96
get_co_distance
lcs551 Aug 11, 2023
6053b89
calculate co_distance, theta_h and co_distance functions done
lcs551 Aug 14, 2023
d6e3a35
calcualta theta_h, phi functions done
lcs551 Aug 14, 2023
05d8071
calcualte theta_h & phi functions done
lcs551 Aug 14, 2023
dd4d2ea
BROKEN: calculate_hudson_parameters function
lcs551 Aug 17, 2023
689eb19
calculate_parameter functions done
lcs551 Aug 30, 2023
ba31a09
calculated_parameter functions and changed check_if_bonded values OH/NH
lcs551 Aug 30, 2023
23be31a
calculate_parameters done & changed check_if_bonded
lcs551 Aug 31, 2023
ddb823a
BROKEN: get_hudson_interaction
lcs551 Sep 4, 2023
bdfdf89
get_hudson_parameters extended
lcs551 Sep 5, 2023
1667a4b
Possibly fixed the return binding bug
Dialpuri Sep 5, 2023
532e9bc
get_hudson_interaction fixed, almost done
lcs551 Sep 6, 2023
818b811
get_hudson_interaction fixed and changed variable names to x > c
lcs551 Sep 7, 2023
e6a20e5
get_plevin_interaction done
lcs551 Sep 8, 2023
ab5af2d
consolidated into get_chpi_interaction
lcs551 Sep 11, 2023
e50451a
tidied up and added comments
lcs551 Sep 11, 2023
d7ef956
Began python testing
Dialpuri Sep 15, 2023
60f09d8
Updated test file
lcs551 May 24, 2024
a2b0102
Changed alpha/beta-face output from symbol to alpha/beta
lcs551 May 28, 2024
d5042df
Fixed blank angle/distance values: if aromatic_vector is NaN
lcs551 Jun 18, 2024
f63fdf9
New build system
Dialpuri Sep 5, 2024
3a47f16
Merge remote-tracking branch 'origin/master' into new-build-system
Dialpuri Sep 5, 2024
3d3f899
Removed CCP4SRS and removed troublesome privateer-interactiosn code
Dialpuri Sep 5, 2024
6df640c
Removed CMake files from git
Dialpuri Sep 5, 2024
bb7d0eb
Removed CMake files and old build system
Dialpuri Sep 5, 2024
b7354f5
Removed .gitignore changes
Dialpuri Sep 5, 2024
42c430c
Added privateer_executable back
Dialpuri Sep 5, 2024
05870a1
Updated GitHub actions workflow for new build system
Dialpuri Sep 6, 2024
5dfeba0
Removed dynamic lookup
Dialpuri Sep 6, 2024
2e7a7fc
Reordered linking libraries
Dialpuri Sep 6, 2024
88e6bac
Added FPIC
Dialpuri Sep 6, 2024
c2ebb21
Move privateer exec to python binary directory
Dialpuri Sep 6, 2024
07e4c77
Merge remote-tracking branch 'origin/python_tests' into new-build-system
Dialpuri Sep 6, 2024
004d6ad
Updated CMakeLists and pyproject.toml
Dialpuri Dec 4, 2024
64ec5ba
Update gemmi version
Dialpuri Feb 1, 2025
5a308dd
Fixed build on windows
Dialpuri Feb 2, 2025
e8f87a8
Fixed typo in pyproject.toml
Dialpuri Feb 2, 2025
6b35cb2
Added simple core test and updated github workflow
Dialpuri Feb 4, 2025
e077d19
Merge remote-tracking branch 'origin/xhpi' into new-build-system
lcs551 Feb 11, 2025
1b9d4d2
updated hydrogenation code
lcs551 Feb 12, 2025
b652d81
Add CCP4 build system options
Dialpuri Mar 5, 2025
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30 changes: 10 additions & 20 deletions .github/workflows/main.yml
Original file line number Diff line number Diff line change
Expand Up @@ -17,32 +17,22 @@ on:
jobs:
build:

runs-on: ubuntu-latest
runs-on: [ubuntu-latest, macos-latest, windows-latest]

steps:
- uses: actions/checkout@v3
- uses: actions/setup-python@v4
with:
python-version: '3.7'
python-version: '3.11'
repo-token: ${{secrets.GITHUB_TOKEN}}

- name: Check out dependencies
run : |
git clone https://github.com/Dialpuri/privateer_dependencies.git

- name: Source Environment
run: source ccp4.envsetup-sh

- name: Load python environment
run : pip install -r requirements.txt

- name: Setup cmake
uses: jwlawson/[email protected]

- name: Build
run : |
pwd
export CLIBD=privateer_dependencies/lib/data

python setup_test.py install

pip install .

- name: Python Tests
run : |
export LD_LIBRARY_PATH=privateer_dependencies/lib
export CLIBD_MON=privateer_dependencies/lib/data/monomers/
pip install pytest
pytest tests/test_core.py -m fast
4 changes: 4 additions & 0 deletions .pytest.ini
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
[pytest]
markers =
slow: marks tests as slow (deselect with '-m "not slow"')
fast: marks test as fast
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