pymol/README.md

@@ -0,0 +1,17 @@
+
+Installation Remarks: 
+
+1.) 
+If installed on RH7 (merlin6 nodes), a library is missing for RH8 nodes (RA) : 
+```
+libGLEW.so.1.10  
+```
+To overcome this, copy this library from /usr/lib64/libGLEW.so.1.10.0 to the pmodules lib  folder and link accordingly to the right name if neccessary.
+
+
+2.) 
+Installed with the options --no-vmd-plugins --use-msgpackc=no, if these options should be available, probably other dependencies needed. 
+Description from https://github.com/schrodinger/pymol-open-source/blob/master/INSTALL:
+- msgpack-c 2.1.5+ (optional, for fast MMTF loading and export, disable with --use-msgpackc=no)
+- mmtf-cpp (for fast MMTF export, disable with --use-msgpackc=no)
+- libnetcdf (optional, disable with --no-vmd-plugins)

pymol/build

@@ -1,25 +1,23 @@
 #!/usr/bin/env modbuild
 
-pbuild::add_to_group 'MX'
 
 
 pbuild::prep() {
-    git clone https://github.com/schrodinger/pymol-open-source.git
+    git clone --depth 1 --branch "v${V_PKG}" https://github.com/schrodinger/pymol-open-source.git
 }
 
 pbuild::configure() {
+    #NEEDS GML 
     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
+    python3 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"
+    :
 }
 

pymol/files/config.yaml

@@ -8,3 +8,6 @@ pymol:
     2.5.0:
       config:
         build_requires: ["psi-python38/2020.11", "gcc/9.3.0", "cuda/11.0.3"]
+    3.0.0:
+      config:
+        build_requires: ["psi-python39/2021.11", "gcc/9.3.0", "cuda/11.0.3"]