diff --git a/tasks/analytical-biochemistry b/tasks/analytical-biochemistry index 046c521..c94d7f3 100644 --- a/tasks/analytical-biochemistry +++ b/tasks/analytical-biochemistry @@ -59,3 +59,5 @@ Depends: r-other-amsmercury Depends: r-other-iwrlars + +Depends: freesasa diff --git a/tasks/cheminformatics b/tasks/cheminformatics index 193ee90..8a1dcef 100644 --- a/tasks/cheminformatics +++ b/tasks/cheminformatics @@ -31,3 +31,9 @@ Depends: liboscar4-java Depends: osra + +Depends: libchemicaltagger-java + +Depends: libinchi-bin + +Depends: libjni-inchi-java diff --git a/tasks/crystallography b/tasks/crystallography index 1e39e81..a7aa0ab 100644 --- a/tasks/crystallography +++ b/tasks/crystallography @@ -14,3 +14,11 @@ Depends: xcrysden Depends: gamgi + +Depends: gemmi + +Depends: libmmtf-java + +Depends: pdb-tools + +Depends: python3-phonopy diff --git a/tasks/development b/tasks/development index 45ecad8..7ab2875 100644 --- a/tasks/development +++ b/tasks/development @@ -38,3 +38,7 @@ Depends: libdbcsr-dev Depends: libbtas-dev + +Depends: libsimtkmolmodel-dev + +Depends: libtrexio-dev diff --git a/tasks/molecular-dynamics b/tasks/molecular-dynamics index de732f1..6d729df 100644 --- a/tasks/molecular-dynamics +++ b/tasks/molecular-dynamics @@ -16,3 +16,9 @@ Depends: nwchem Depends: votca + +Depends: cpptraj + +Depends: python3-parmed + +Depends: python3-prody