diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index b06b6bb9..ed5c536b 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -54,7 +54,7 @@ jobs: printenv >> $GITHUB_ENV - name: Install meson - run: pip3 install meson==0.63.3 ninja + run: pip3 install meson==1.2.0 ninja - name: Git Sumbodules (including tblite patch) run: | diff --git a/.gitignore b/.gitignore index 50465737..95327c32 100644 --- a/.gitignore +++ b/.gitignore @@ -5,5 +5,6 @@ github_bin/ build_majestix build_commands _build* +_dist* src/crest bin/ diff --git a/README.md b/README.md index 160d295e..d580082b 100644 --- a/README.md +++ b/README.md @@ -7,11 +7,11 @@ [![Github Downloads All Releases](https://img.shields.io/github/downloads/crest-lab/crest/total)](https://github.com/crest-lab/crest/releases) CREST (originally abbreviated from ***C***onformer-***R***otamer ***E***nsemble ***S***ampling ***T***ool) is a program for the automated exploration of the low-energy molecular chemical space. -It functions as an OMP scheduler for calculations at with efficient force-field and semiempirical quantum mechanical methods such as xTB, and provides +It functions as an OMP scheduler for calculations with efficient force-field and semiempirical quantum mechanical methods such as xTB, and provides a variety capabilities for creation and analysis of structure ensembles.