Priority modules for StdEnv/2023

[bartoldeman]

Listing the modules out of the top200 most loaded (according to Grafana), as of Nov 3, 2023, to keep track of what needs installing:

• [x] 36. namd-multicore (GPU version using CUDA 11.8)
• [x] 72. mujoco
• [x] 74. gurobi
• [x] 75. qgis
• [x] 77. amber
• [x] 78. openfoam
• [x] 89. nvhpc
• [x] 100. cdo
• [x] 103. eccodes
• [x] 107. quantumespresso
• [x] 108. nextgenmap
• [x] 110. orca Ali - may wait to see if there is an upcoming release
• [x] 113. gamess-us
• [x] 114. ambertools
• [x] 116. ruby (3.2.2 installed, 2.x doesn't work due to requirement on outdated OpenSSL)
• [x] 117. qca
• [x] 118. qtkeychain
• [x] 119. qscintilla
• [x] 121. libspatialindex
• [x] 126. hh-suite (see software ticket)
• [x] 127. lmdb
• [x] 128. openmm-alphafold (not needed, should be only OpenMM, Charles WIP)
• [x] 129. geant4 (Ali)
• [x] 134. vtk (Ali - Installed GCC version - serial)
• [x] 135. bwa (see software ticket)
• [x] 139. valgrind-mpi
• [x] 141. hmmer
• [x] 142. minc-toolkit
• [x] 143. vmd
• [x] 144. actc
• [x] 146. optix
• [x] 147. openbabel (Oliver w/ help from Bart)
• [X] 149. kalign (see software ticket)
• [x] 150. elpa (Ali)
• [x] 153. plumed
• [x] 154. ipython-kernel
• [ ] 155. lammps-omp
• [x] 159. kim-api
• [x] 161. maven
• [x] 162. coordgenlibs (Oliver)
• [x] 163. maeparser (Oliver)
• [x] 164. rdkit
• [x] 165. rsem (see software ticket)
• [x] 166. ncview
• [ ] 168. gromacs-plumed (Oliver wip)
• [x] 170. r-bundle-bioconductor
• [x] 172. symengine
• [x] 173. esmf (see software ticket)
• [x] 175. mariadb-connector-c
• [x] 176. starccm
• [x] 178. g2clib (Oliver WIP)
• [x] 179. g2lib (Oliver WIP)
• [x] 182. itk (see software ticket)
• [x] 183. sra-toolkit
• [x] 184. libaec
• [x] 185. ncl (Oliver WIP)
• [x] 186. wannier90
• [x] 187. fsl
• [x] 189. ants
• [x] 190. samblaster
• [x] 195. nlopt (see software ticket)
• [x] 196. vasp
• [x] 197. jags
• [x] 198. git-annex
• [x] 199. rosetta

[ostueker]

GROMACS 2023.3 and PLUMED 2.9.0 are being synced as I'm writing this.

PLUMED 2.9.0 does not yet have full support for GROMACS 2023.x, so I'm going to wait for the next PLUMED patch release before I build gromacs-plumed. There isn't any benefit in building the same GROMACS-2022.6 with PLUMED 2.8.3 under the new StdEnv with new versions being expected later this year.