build: include pipy upload and multiple python versions (#73)

* build: setup workflow for windows wheel building

* update residues lists pointer memory allocation

* add workflow build trigger

* build: include pipy upload and multiple python versions

* Update deploy.yml

* Update pyKVFinder version

---------

Co-authored-by: João Victor Guerra <[email protected]>

.github/workflows/deploy.yml

@@ -3,6 +3,7 @@ name: Build and deploy
 on:
   release:
     types: [published]
+  workflow_dispatch: 
 
 jobs:
   build_sdist:
@@ -35,7 +36,7 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        os: [macos-latest, ubuntu-latest]
+        os: [macos-latest, ubuntu-latest, windows-latest]
 
     steps:
       - uses: actions/checkout@v3

C/pyKVFinder.c

@@ -2091,7 +2091,8 @@ char **interface(int *cavities, int nx, int ny, int nz, char **pdb,
   char **residues;
 
   // Allocate memory for reslist structure
-  res *reslist[ncav], *new, *old;
+  res **reslist = malloc(ncav * sizeof(res *));
+  res *new, *old;
 
   // Initialize linked list
   for (i = 0; i < ncav; i++)
@@ -2155,6 +2156,7 @@ char **interface(int *cavities, int nx, int ny, int nz, char **pdb,
     residues[j++] = "-1";
   }
   residues[j] = NULL;
+  free(reslist);
   return residues;
 }
 

pyKVFinder/__init__.py

@@ -31,7 +31,7 @@
 """
 
 __name__ = "pyKVFinder"
-__version__ = "0.6.9"
+__version__ = "0.6.10"
 license = "GNU GPL-3.0 License"
 
 from .utils import *

pyproject.toml

@@ -96,3 +96,6 @@ before-build = ["brew install gcc@9"]
 archs = ["native"]
 repair-wheel-command = ""
 test-skip = "*-macosx_arm64"
+
+[tool.cibuildwheel.windows]
+archs = ["native"]