diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..bca2cd5 --- /dev/null +++ b/.gitignore @@ -0,0 +1 @@ +pbuild.log diff --git a/pymol/build b/pymol/build new file mode 100755 index 0000000..08ddabd --- /dev/null +++ b/pymol/build @@ -0,0 +1,25 @@ +#!/usr/bin/env modbuild + +pbuild::add_to_group 'MX' + + +pbuild::prep() { + git clone https://github.com/schrodinger/pymol-open-source.git +} + +pbuild::configure() { + git clone -b 0.9.9.8 https://github.com/g-truc/glm.git $SRC_DIR/glm/ + cp -r $SRC_DIR/glm/glm/ $SRC_DIR/pymol-open-source/include/ +} + +pbuild::compile() { + cd "$SRC_DIR/pymol-open-source/" + python3.8 setup.py install --prefix "$PREFIX/" --no-vmd-plugins --use-msgpackc=no +} + +pbuild::install(){ +: +#mkdir -p "$PREFIX/bin" +#cp "$SRC_DIR/bin/pymol" "$PREFIX/bin/pymol" +} + diff --git a/pymol/files/config.yaml b/pymol/files/config.yaml new file mode 100644 index 0000000..4dc659d --- /dev/null +++ b/pymol/files/config.yaml @@ -0,0 +1,10 @@ +format: 1 +pymol: + defaults: + group: MX + overlay: base + relstage: unstable + versions: + 2.5.0: + config: + build_requires: ["psi-python38/2020.11", "gcc/9.3.0", "cuda/11.0.3"] diff --git a/pymol/modulefile b/pymol/modulefile new file mode 100644 index 0000000..72d67d4 --- /dev/null +++ b/pymol/modulefile @@ -0,0 +1,10 @@ +#%Module1.0 + +module-whatis "PyMol - molecular visualization system" +module-url "https://github.com/schrodinger/pymol-open-source" +module-license "-" +module-maintainer "Greta Assmann " + +module-help "https://pymol.org/2/" + +