4th, and 5th order XC derivatives (pyscf#1930)

* Update conda build * Arbitrary order to transform_xc; patch xcfun up to 5th order * Update libxc itrf * Configure max_deriv_order; arbitrary order for ud2ts and ts2ud * Add 4th order XC deriv in CI job
sunqm · Nov 11, 2023 · 7de9150 · 7de9150
1 parent e21654a
commit 7de9150
Show file tree

Hide file tree

Showing 18 changed files with 1,440 additions and 858 deletions.
diff --git a/.github/workflows/ci_linux/build_pyscf.sh b/.github/workflows/ci_linux/build_pyscf.sh
@@ -5,7 +5,7 @@ set -e
 cd ./pyscf/lib
 curl -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.4a-deps.tar.gz?raw=true" | tar xzf -
 mkdir build; cd build
-cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF ..
+cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF -DXCFUN_MAX_ORDER=4 ..
 make -j4
 cd ..
 rm -Rf build

diff --git a/conda/conda_build_config.yaml b/conda/conda_build_config.yaml
@@ -1,7 +1,6 @@
 python:
-  - 3.6
-  - 3.7
   - 3.8
   - 3.9
   - 3.10
   - 3.11
+  - 3.12
diff --git a/docker/Dockerfile b/docker/Dockerfile
@@ -1,4 +1,4 @@
-FROM python:3.7-slim
+FROM python:3.10-slim
 
 LABEL maintainer="Qiming Sun <[email protected]>"
-Original file line number
+Diff line change
@@ -1,7 +1,6 @@
     python:
-      - 3.6
-      - 3.7
       - 3.8
       - 3.9
       - 3.10
       - 3.11
+      - 3.12