Merge pull request #7 from libAtoms/quippy_whl_vasp_driver

wheel from quippy that includes md and vasp_driver executables

.github/workflows/build.yml

@@ -74,8 +74,11 @@ jobs:
             export QUIP_ARCH=linux_x86_64_gfortran_openmp
           fi
           export REPO_DIR=QUIP/build/${QUIP_ARCH}
-          if [[ ${{ github.event.ref }} =~ ^refs/tags/ ]]; then
+          event_ref=${{ github.event.ref }}
+          if [[ ! -z $event_ref && $event_ref =~ ^refs/tags/ ]]; then
                echo ${{ github.event.ref }} | sed -e 's|refs/tags/||' > GITHUB_TAG
+          else
+               echo "none" > GITHUB_TAG
           fi                    
           build_wheel $REPO_DIR $PLAT
           install_run $PLAT
@@ -96,7 +99,8 @@ jobs:
       - name: Check tag
         id: check-tag
         run: |
-          if [[ ${{ github.event.ref }} =~ ^refs/tags/v[0-9]+\.[0-9]+\.[0-9]+$ ]]; then
+          event_ref=${{ github.event.ref }}
+          if [[ $event_ref =~ ^refs/tags/v[0-9]+\.[0-9]+\.[0-9]+$ ]]; then
               echo ::set-output name=match::true
           fi
 

Makefile.darwin_arm64_gfortran_openmp.inc

@@ -20,7 +20,7 @@ F95FLAGS += -arch arm64
 MATH_LINKOPTS=-L/opt/arm64-builds/lib/ -lopenblas
 EXTRA_LINKOPTS=
 HAVE_CP2K=0
-HAVE_VASP=0
+HAVE_VASP=1
 HAVE_TB=1
 HAVE_PRECON=0
 HAVE_LOTF=0

Makefile.darwin_x86_64_gfortran_openmp.inc

@@ -18,7 +18,7 @@ CFLAGS += -Wno-return-type -Wno-implicit-int
 MATH_LINKOPTS=-L/usr/local/opt/openblas/lib -lopenblas
 EXTRA_LINKOPTS=
 HAVE_CP2K=0
-HAVE_VASP=0
+HAVE_VASP=1
 HAVE_TB=1
 HAVE_PRECON=0
 HAVE_LOTF=0

Makefile.linux_x86_64_gfortran_openmp.inc

@@ -17,7 +17,7 @@
 MATH_LINKOPTS=-L/usr/local/lib -lopenblas
 EXTRA_LINKOPTS=
 HAVE_CP2K=0
-HAVE_VASP=0
+HAVE_VASP=1
 HAVE_TB=1
 HAVE_PRECON=0
 HAVE_LOTF=0

README.md

@@ -34,7 +34,7 @@ git commit -m 'update QUIP version'
 
 To trigger a build, just push the new commit to the `quippy-wheel` GitHub repo `main`
 branch.  If it is on a different branch you will need to create a pull request
-to trigger the build action.
+from that branch to trigger the build action.
 
 ```bash
 git push
@@ -43,7 +43,9 @@ git push
 Untagged releases will build wheels but not store them anywhere, so can be used
 as a test that everything is working. Tagged releases generated wheels as GitHub
 releases in this repo. It's a good idea to try a pre-release using a suffix such
-as `-rc1` for the first attempt.
+as `-rc1` for the first attempt. If the tag is of a commit that is in
+a branch other than `main` and is not part of a PR, it may not trigger the
+storage of the built wheels.
 
 ```bash
 git tag v0.9.x-rc1 # substitute x with the minor release, e.g. v0.9.1-rc1

config.sh

@@ -102,6 +102,8 @@ function pre_build {
     # include `quip` and `gap_fit` command line tools and `libquip.a` library
     cp ${REPO_DIR}/quip ${REPO_DIR}/quippy
     cp ${REPO_DIR}/gap_fit ${REPO_DIR}/quippy/
+    cp ${REPO_DIR}/md ${REPO_DIR}/quippy/
+    cp ${REPO_DIR}/vasp_driver ${REPO_DIR}/quippy/
     cp ${REPO_DIR}/libquip.a ${REPO_DIR}/quippy/
 }