diff --git a/package_list.json b/package_list.json
index 0d128870..74191d7b 100644
--- a/package_list.json
+++ b/package_list.json
@@ -9,33 +9,33 @@
   },
   {
     "attribute": "qchem.amd-fftw",
-    "name": "amd-fftw-4.0",
+    "name": "amd-fftw-4.1",
     "pname": "amd-fftw",
-    "version": "4.0",
+    "version": "4.1",
     "description": "Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs",
     "homepage": "http://www.fftw.org/"
   },
   {
     "attribute": "qchem.amd-scalapack",
-    "name": "amd-scalapack-3.0",
+    "name": "amd-scalapack-4.1",
     "pname": "amd-scalapack",
-    "version": "3.0",
+    "version": "4.1",
     "description": "Linear algebra routines for parallel distributed memory machines optimized for AMD processors",
     "homepage": "https://developer.amd.com/amd-aocl/scalapack/"
   },
   {
     "attribute": "qchem.arpack",
-    "name": "arpack-3.8.0",
+    "name": "arpack-3.9.1",
     "pname": "arpack",
-    "version": "3.8.0",
+    "version": "3.9.1",
     "description": "A collection of Fortran77 subroutines to solve large scale eigenvalueproblems.",
     "homepage": "https://github.com/opencollab/arpack-ng"
   },
   {
     "attribute": "qchem.arpack-mpi",
-    "name": "arpack-3.8.0",
+    "name": "arpack-3.9.1",
     "pname": "arpack",
-    "version": "3.8.0",
+    "version": "3.9.1",
     "description": "A collection of Fortran77 subroutines to solve large scale eigenvalueproblems.",
     "homepage": "https://github.com/opencollab/arpack-ng"
   },
@@ -177,9 +177,9 @@
   },
   {
     "attribute": "qchem.et",
-    "name": "et-20230823",
+    "name": "et-20231020",
     "pname": "et",
-    "version": "20230823",
+    "version": "20231020",
     "description": "Electronic structure program for coupled cluster",
     "homepage": "https://gitlab.com/eT-program/eT"
   },
@@ -273,49 +273,41 @@
   },
   {
     "attribute": "qchem.gpaw",
-    "name": "gpaw-22.8.0",
+    "name": "gpaw-23.9.1",
     "pname": "gpaw",
-    "version": "22.8.0",
+    "version": "23.9.1",
     "description": "Density functional theory and beyond within the projector-augmented wave method",
     "homepage": "https://wiki.fysik.dtu.dk/gpaw/index.html"
   },
   {
     "attribute": "qchem.gromacs",
-    "name": "gromacs-2023.2",
+    "name": "gromacs-2023.3",
     "pname": "gromacs",
-    "version": "2023.2",
-    "description": "Molecular dynamics software package",
-    "homepage": "https://www.gromacs.org"
-  },
-  {
-    "attribute": "qchem.gromacsCudaMpi",
-    "name": "gromacs-2023.2",
-    "pname": "gromacs",
-    "version": "2023.2",
+    "version": "2023.3",
     "description": "Molecular dynamics software package",
     "homepage": "https://www.gromacs.org"
   },
   {
     "attribute": "qchem.gromacsDouble",
-    "name": "gromacs-2023.2",
+    "name": "gromacs-2023.3",
     "pname": "gromacs",
-    "version": "2023.2",
+    "version": "2023.3",
     "description": "Molecular dynamics software package",
     "homepage": "https://www.gromacs.org"
   },
   {
     "attribute": "qchem.gromacsDoubleMpi",
-    "name": "gromacs-2023.2",
+    "name": "gromacs-2023.3",
     "pname": "gromacs",
-    "version": "2023.2",
+    "version": "2023.3",
     "description": "Molecular dynamics software package",
     "homepage": "https://www.gromacs.org"
   },
   {
     "attribute": "qchem.gromacsMpi",
-    "name": "gromacs-2023.2",
+    "name": "gromacs-2023.3",
     "pname": "gromacs",
-    "version": "2023.2",
+    "version": "2023.3",
     "description": "Molecular dynamics software package",
     "homepage": "https://www.gromacs.org"
   },
@@ -489,9 +481,9 @@
   },
   {
     "attribute": "qchem.meep",
-    "name": "meep-1.25.0",
+    "name": "meep-1.27.0",
     "pname": "meep",
-    "version": "1.25.0",
+    "version": "1.27.0",
     "description": "Free finite-difference time-domain (FDTD) software for electromagnetic simulations",
     "homepage": "https://meep.readthedocs.io/en/latest/"
   },
@@ -505,9 +497,9 @@
   },
   {
     "attribute": "qchem.molcas",
-    "name": "openmolcas-23.06",
+    "name": "openmolcas-23.10",
     "pname": "openmolcas",
-    "version": "23.06",
+    "version": "23.10",
     "description": "Advanced quantum chemistry software package",
     "homepage": "https://gitlab.com/Molcas/OpenMolcas"
   },
@@ -537,17 +529,17 @@
   },
   {
     "attribute": "qchem.mopac",
-    "name": "mopac-22.0.6",
+    "name": "mopac-22.1.0",
     "pname": "mopac",
-    "version": "22.0.6",
+    "version": "22.1.0",
     "description": "Semiempirical quantum chemistry",
     "homepage": "https://github.com/openmopac/mopac"
   },
   {
     "attribute": "qchem.mpi",
-    "name": "openmpi-4.1.5",
+    "name": "openmpi-4.1.6",
     "pname": "openmpi",
-    "version": "4.1.5",
+    "version": "4.1.6",
     "description": "Open source MPI-3 implementation",
     "homepage": "https://www.open-mpi.org/"
   },
@@ -569,17 +561,17 @@
   },
   {
     "attribute": "qchem.mrchem",
-    "name": "mrchem-1.0.2",
+    "name": "mrchem-1.1.3",
     "pname": "mrchem",
-    "version": "1.0.2",
+    "version": "1.1.3",
     "description": "Numerical real-space code for molecular electronic structure calculations",
     "homepage": "https://mrchem.readthedocs.io"
   },
   {
     "attribute": "qchem.mrcpp",
-    "name": "mrcpp-1.4.2",
+    "name": "mrcpp-1.5.0",
     "pname": "mrcpp",
-    "version": "1.4.2",
+    "version": "1.5.0",
     "description": "General purpose numerical mathematics library based on multiresolution analysis",
     "homepage": "https://mrcpp.readthedocs.io"
   },
@@ -601,25 +593,25 @@
   },
   {
     "attribute": "qchem.nwchem",
-    "name": "nwchem-7.2.0",
+    "name": "nwchem-7.2.1",
     "pname": "nwchem",
-    "version": "7.2.0",
+    "version": "7.2.1",
     "description": "Open Source High-Performance Computational Chemistry",
     "homepage": "https://nwchemgit.github.io"
   },
   {
     "attribute": "qchem.octave",
-    "name": "octave-8.2.0",
+    "name": "octave-8.3.0",
     "pname": "octave",
-    "version": "8.2.0",
+    "version": "8.3.0",
     "description": "Scientific Programming Language",
     "homepage": "https://www.gnu.org/software/octave/"
   },
   {
     "attribute": "qchem.octave-opt",
-    "name": "octave-8.2.0",
+    "name": "octave-8.3.0",
     "pname": "octave",
-    "version": "8.2.0",
+    "version": "8.3.0",
     "description": "Scientific Programming Language",
     "homepage": "https://www.gnu.org/software/octave/"
   },
@@ -697,9 +689,9 @@
   },
   {
     "attribute": "qchem.polyply",
-    "name": "polyply-unstable-15-08-2023",
-    "pname": "polyply-unstable",
-    "version": "15-08-2023",
+    "name": "polyply-1.6.1",
+    "pname": "polyply",
+    "version": "1.6.1",
     "description": "Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates",
     "homepage": "https://github.com/marrink-lab/polyply_1.0"
   },
@@ -713,9 +705,9 @@
   },
   {
     "attribute": "qchem.psi4",
-    "name": "psi4-1.8.1",
+    "name": "psi4-1.8.2",
     "pname": "psi4",
-    "version": "1.8.1",
+    "version": "1.8.2",
     "description": "Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python",
     "homepage": "http://www.psicode.org/"
   },
@@ -737,9 +729,9 @@
   },
   {
     "attribute": "qchem.qmcpack",
-    "name": "qmcpack-3.16.0",
+    "name": "qmcpack-3.17.1",
     "pname": "qmcpack",
-    "version": "3.16.0",
+    "version": "3.17.1",
     "description": "Many-body ab initio Quantum Monte Carlo code for electronic structure calculations",
     "homepage": "https://www.qmcpack.org"
   },
@@ -775,6 +767,14 @@
     "description": "Modern Fortran wrappers around ScaLAPACK routines",
     "homepage": "https://github.com/dftbplus/scalapackfx"
   },
+  {
+    "attribute": "qchem.sgroup",
+    "name": "sgroup-1.0",
+    "pname": "sgroup",
+    "version": "1.0",
+    "description": "Determination of the space group and unit cell for a periodic solid",
+    "homepage": "https://elsevier.digitalcommonsdata.com/datasets/xp76bp3zxs/1"
+  },
   {
     "attribute": "qchem.sharc",
     "name": "sharc-3.0.1",
@@ -823,6 +823,14 @@
     "description": "Molecular dynamics (MD) program suite for excited states",
     "homepage": "https://www.sharc-md.org"
   },
+  {
+    "attribute": "qchem.sharc-unwrapped",
+    "name": "sharc-3.0.1",
+    "pname": "sharc",
+    "version": "3.0.1",
+    "description": "Molecular dynamics (MD) program suite for excited states",
+    "homepage": "https://www.sharc-md.org"
+  },
   {
     "attribute": "qchem.siesta",
     "name": "siesta-4.1.5",
@@ -849,9 +857,9 @@
   },
   {
     "attribute": "qchem.spglib",
-    "name": "spglib-2.0.2",
+    "name": "spglib-2.1.0",
     "pname": "spglib",
-    "version": "2.0.2",
+    "version": "2.1.0",
     "description": "C library for finding and handling crystal symmetries",
     "homepage": "https://spglib.github.io/spglib/"
   },
@@ -871,21 +879,13 @@
     "description": "Measure memory transfer rates in MB/s for simple computational kernels",
     "homepage": "http://www.cs.virginia.edu/stream/ref.html"
   },
-  {
-    "attribute": "qchem.theodore",
-    "name": "theodore-3.0",
-    "pname": "theodore",
-    "version": "3.0",
-    "description": "Parallel Python program package for post-processing wave function data from output files of quantum chemical programs",
-    "homepage": "http://orbkit.github.io/"
-  },
   {
     "attribute": "qchem.tinker",
-    "name": "tinker-8.10.1",
+    "name": "tinker-8.10.5",
     "pname": "tinker",
-    "version": "8.10.1",
+    "version": "8.10.5",
     "description": "Software Tools for Molecular Design",
-    "homepage": "https://dasher.wustl.edu/tinker/"
+    "homepage": "https://github.com/TinkerTools/tinker"
   },
   {
     "attribute": "qchem.travis-analyzer",
@@ -911,6 +911,14 @@
     "description": "Collective communication operations API",
     "homepage": null
   },
+  {
+    "attribute": "qchem.ucx",
+    "name": "ucx-1.15.0",
+    "pname": "ucx",
+    "version": "1.15.0",
+    "description": "Unified Communication X library",
+    "homepage": "https://www.openucx.org"
+  },
   {
     "attribute": "qchem.veloxchem",
     "name": "veloxchem-2022-02-24",
@@ -927,6 +935,14 @@
     "description": "Molecular dynamics visualisation program",
     "homepage": "https://www.ks.uiuc.edu/Research/vmd/"
   },
+  {
+    "attribute": "qchem.vmd-python",
+    "name": "vmd-python-3.1.2",
+    "pname": "vmd-python",
+    "version": "3.1.2",
+    "description": "Installable VMD as a python module",
+    "homepage": "https://github.com/Eigenstate/vmd-python"
+  },
   {
     "attribute": "qchem.vossvolvox",
     "name": "vossvolvox-21.11.2021",
diff --git a/package_list.md b/package_list.md
index bcbf03d0..185ca922 100644
--- a/package_list.md
+++ b/package_list.md
@@ -1,12 +1,9 @@
-| name | attribute | description |
 |------|-----------|-------------|
-| stdenv-linux-haswell | qchem.aggressiveStdenv | The default build environment for Unix packages in Nixpkgs |
-| amd-fftw-4.0 | qchem.amd-fftw | Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs |
-| amd-scalapack-3.0 | qchem.amd-scalapack | Linear algebra routines for parallel distributed memory machines optimized for AMD processors |
-| arpack-3.8.0 | qchem.arpack | A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. |
-| arpack-3.8.0 | qchem.arpack-mpi | A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. |
+| amd-fftw-4.1 | qchem.amd-fftw | Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs |
+| amd-scalapack-4.1 | qchem.amd-scalapack | Linear algebra routines for parallel distributed memory machines optimized for AMD processors |
+| arpack-3.9.1 | qchem.arpack | A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. |
+| arpack-3.9.1 | qchem.arpack-mpi | A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. |
 | Autodock-Vina-1.2.3 | qchem.autodock-vina | Molecular docking with classical scoring functions |
-| pyPHSPU-2022-05-23 | qchem.autoint | Poly harmonic spline and partition of unity interpolation |
 | avogadro2-1.97.0 | qchem.avogadro2 | Molecule editor and visualizer |
 | bagel-1.2.2-2022-06-03 | qchem.bagel | Brilliantly Advanced General Electronic-structure Library |
 | bagel-1.2.2-2022-06-03 | qchem.bagel-serial | Brilliantly Advanced General Electronic-structure Library |
@@ -22,7 +19,7 @@
 | dkh-1.2 | qchem.dkh | Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module |
 | elpa-2023.05.001 | qchem.elpa | Eigenvalue Solvers for Petaflop-Applications |
 | ergoscf-3.8.2 | qchem.ergoscf | Quantum chemistry program for large-scale self-consistent field calculations |
-| et-20230823 | qchem.et | Electronic structure program for coupled cluster |
+| et-20231020 | qchem.et | Electronic structure program for coupled cluster |
 | exatensor-2020-07-15 | qchem.exatensor | ExaTENSOR is a basic numerical tensor algebra library fordistributed HPC systems equipped with multicore CPU and NVIDIA or AMD GPU. |
 | exciting-fluorine.0.0 | qchem.exciting | Full-potential all-electron density-functional-theory package |
 | fftw-double-3.3.10 | qchem.fftw | Fastest Fourier Transform in the West library |
@@ -34,52 +31,53 @@
 | gaussview-6.0.16 | qchem.gaussview | GUI for the Gaussian quantum chemistry software package |
 | gdma-2.3.3 | qchem.gdma | Global Distributed Multipole Analysis from Gaussian Wavefunctions |
 | gMultiwfn-3.4.1-0 | qchem.gmultiwfn | gfortran port of Multiwfn |
-| gpaw-22.8.0 | qchem.gpaw | Density functional theory and beyond within the projector-augmented wave method |
-| gromacs-2023.2 | qchem.gromacs | Molecular dynamics software package |
-| gromacs-2023.2 | qchem.gromacsCudaMpi | Molecular dynamics software package |
-| gromacs-2023.2 | qchem.gromacsDouble | Molecular dynamics software package |
-| gromacs-2023.2 | qchem.gromacsDoubleMpi | Molecular dynamics software package |
-| gromacs-2023.2 | qchem.gromacsMpi | Molecular dynamics software package |
+| gpaw-23.9.1 | qchem.gpaw | Density functional theory and beyond within the projector-augmented wave method |
+| gromacs-2023.3 | qchem.gromacsDouble | Molecular dynamics software package |
+| gromacs-2023.3 | qchem.gromacsDoubleMpi | Molecular dynamics software package |
+| gromacs-2023.3 | qchem.gromacs | Molecular dynamics software package |
+| gromacs-2023.3 | qchem.gromacsMpi | Molecular dynamics software package |
 | gsl-2.7.1 | qchem.gsl | The GNU Scientific Library, a large numerical library |
 | harminv-1.4.2 | qchem.harminv | Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids |
 | hdf5-1.14.2 | qchem.hdf5 | Data model, library, and file format for storing and managing data |
 | hdf5-cpp-fortran-1.14.2 | qchem.hdf5-full | Data model, library, and file format for storing and managing data |
 | hpcg-3.1 | qchem.hpcg | HPC conjugate gradient benchmark |
 | hpl-2.3 | qchem.hpl | Portable Implementation of the Linpack Benchmark for Distributed-Memory Computers |
-| i-pi-2.4.0 | qchem.i-pi | A universal force engine for ab initio and force field driven (path integral) molecular dynamics |
 | IboView-20211019-RevA | qchem.iboview | Calculator and visualiser for Intrinsic Bond Orbitals |
+| i-pi-2.4.0 | qchem.i-pi | A universal force engine for ab initio and force field driven (path integral) molecular dynamics |
 | janpa-2.02 | qchem.janpa | Natural atomic orbital population analysis |
-| libGDSII-0.21 | qchem.libGDSII | Library and command-line utility for reading GDSII geometry files |
 | libecpint-1.0.7 | qchem.libecpint | C++ library for the efficient evaluation of integrals over effective core potentials |
 | libefp-1.5.0-psi4 | qchem.libefp | Parallel implementation of the Effective Fragment Potential Method |
+| libGDSII-0.21 | qchem.libGDSII | Library and command-line utility for reading GDSII geometry files |
 | libint-2.7.2 | qchem.libint | Library for the evaluation of molecular integrals of many-body operators over Gaussian functions |
 | libtensor-3.0.1 | qchem.libtensor | C++ library for tensor computations |
 | libvdwxc-24.02.2020 | qchem.libvdwxc | Portable C library of density functionals with van der Waals interactions for density functional theory |
 | libvori-220621 | qchem.libvori | Library for Voronoi integration of electron densities |
 | libwfa-2020-02-19 | qchem.libwfa | Wave-function analysis tool library for quantum chemical applications |
+| libwfa-2020-02-19 | qchem.wfaMolcas | Wave-function analysis tool library for quantum chemical applications |
 | libxc-6.2.2 | qchem.libxc | Library of exchange-correlation functionals for density-functional theory |
 | libxsmm-1.16.3 | qchem.libxsmm | Library targeting Intel Architecture for specialized dense and sparse matrix operations, and deep learning primitives |
 | luscus-0.8.6 | qchem.luscus | Portable GUI for MOLCAS and other quantum chemical software |
 | MacroQC-1.0.6-2022-09-09 | qchem.macroqc | An electronic structure theory software for large-scale applications |
-| meep-1.25.0 | qchem.meep | Free finite-difference time-domain (FDTD) software for electromagnetic simulations |
+| meep-1.27.0 | qchem.meep | Free finite-difference time-domain (FDTD) software for electromagnetic simulations |
 | mkl-2023.1.0.46342 | qchem.mkl | Intel OneAPI Math Kernel Library |
-| openmolcas-23.06 | qchem.molcas | Advanced quantum chemistry software package |
-| openmolcas-18.09-20180902 | qchem.molcas1809 | Quantum chemistry software package |
 | molden-6.3 | qchem.molden | Display and manipulate molecular structures |
 | moltemplate-2.20.5 | qchem.moltemplate | A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies |
-| mopac-22.0.6 | qchem.mopac | Semiempirical quantum chemistry |
-| openmpi-4.1.5 | qchem.mpi | Open source MPI-3 implementation |
+| mopac-22.1.0 | qchem.mopac | Semiempirical quantum chemistry |
 | mpifx-1.3.1 | qchem.mpifx | Modern Fortran wrappers around MPI routines |
 | mrcc-2022.03.18 | qchem.mrcc | MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations. |
-| mrchem-1.0.2 | qchem.mrchem | Numerical real-space code for molecular electronic structure calculations |
-| mrcpp-1.4.2 | qchem.mrcpp | General purpose numerical mathematics library based on multiresolution analysis |
+| mrchem-1.1.3 | qchem.mrchem | Numerical real-space code for molecular electronic structure calculations |
+| mrcpp-1.5.0 | qchem.mrcpp | General purpose numerical mathematics library based on multiresolution analysis |
 | mt-dgeem-20160114 | qchem.mt-dgemm | Simple matrix multiplication performance test |
 | multiwfn-3.8-2023-07-19 | qchem.multiwfn | Multifunctional wave function analyser. |
-| nwchem-7.2.0 | qchem.nwchem | Open Source High-Performance Computational Chemistry |
-| octave-8.2.0 | qchem.octave | Scientific Programming Language |
-| octave-8.2.0 | qchem.octave-opt | Scientific Programming Language |
+| name | attribute | description |
+| nwchem-7.2.1 | qchem.nwchem | Open Source High-Performance Computational Chemistry |
+| octave-8.3.0 | qchem.octave-opt | Scientific Programming Language |
+| octave-8.3.0 | qchem.octave | Scientific Programming Language |
 | octopus-13.0 | qchem.octopus | Real-space time dependent density-functional theory code |
 | openmm-8.0.0 | qchem.openmm | Toolkit for molecular simulation using high performance GPU code |
+| openmolcas-18.09-20180902 | qchem.molcas1809 | Quantum chemistry software package |
+| openmolcas-23.10 | qchem.molcas | Advanced quantum chemistry software package |
+| openmpi-4.1.6 | qchem.mpi | Open source MPI-3 implementation |
 | orca-5.0.4 | qchem.orca | Ab initio quantum chemistry program package |
 | orient-5.0.10 | qchem.orient | Program for carrying out calculations of various kinds for an assembly of interacting molecules |
 | osu-benchmark-5.6.3 | qchem.osu-benchmark | MPI micro benchmark suite |
@@ -87,38 +85,42 @@
 | pcmsolver-1.3.0 | qchem.pcmsolver | An API for the Polarizable Continuum Model |
 | pdbfixer-1.8.1 | qchem.pdbfixer | Toolkit for molecular simulation using high performance GPU code |
 | Pegamoid-2.8 | qchem.pegamoid | Python GUI for OpenMolcas |
-| polyply-unstable-15-08-2023 | qchem.polyply | Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates |
+| polyply-1.6.1 | qchem.polyply | Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates |
 | project-shell-0.9 | qchem.project-shell | shell.nix generator |
-| psi4-1.8.1 | qchem.psi4 | Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python |
+| psi4-1.8.2 | qchem.psi4 | Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python |
+| pyPHSPU-2022-05-23 | qchem.autoint | Poly harmonic spline and partition of unity interpolation |
 | pysisyphus-0.8.0b0 | qchem.pysisyphus | Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths |
 | qdng-20230330 | qchem.qdng | Quantum dynamics program package |
-| qmcpack-3.16.0 | qchem.qmcpack | Many-body ab initio Quantum Monte Carlo code for electronic structure calculations |
+| qmcpack-3.17.1 | qchem.qmcpack | Many-body ab initio Quantum Monte Carlo code for electronic structure calculations |
 | quantum-espresso-6.6 | qchem.quantum-espresso | Electronic-structure calculations and materials modeling at the nanoscale |
 | quantum-espresso-6.6 | qchem.quantum-espresso-mpi | Electronic-structure calculations and materials modeling at the nanoscale |
 | scalapack-2.2.1 | qchem.scalapack | Library of high-performance linear algebra routines for parallel distributed memory machines |
 | scalapackfx-1.1 | qchem.scalapackfx | Modern Fortran wrappers around ScaLAPACK routines |
-| sharc-3.0.1 | qchem.sharc | Molecular dynamics (MD) program suite for excited states |
+| sgroup-1.0 | qchem.sgroup | Determination of the space group and unit cell for a periodic solid |
 | sharc-3.0.1 | qchem.sharc-bagel | Molecular dynamics (MD) program suite for excited states |
 | sharc-3.0.1 | qchem.sharc-full | Molecular dynamics (MD) program suite for excited states |
 | sharc-3.0.1 | qchem.sharc-molcas | Molecular dynamics (MD) program suite for excited states |
+| sharc-3.0.1 | qchem.sharc | Molecular dynamics (MD) program suite for excited states |
 | sharc-3.0.1 | qchem.sharc-orca | Molecular dynamics (MD) program suite for excited states |
 | sharc-3.0.1 | qchem.sharc-turbomole | Molecular dynamics (MD) program suite for excited states |
+| sharc-3.0.1 | qchem.sharc-unwrapped | Molecular dynamics (MD) program suite for excited states |
 | siesta-4.1.5 | qchem.siesta | A first-principles materials simulation code using DFT |
 | siesta-4.1.5 | qchem.siesta-mpi | A first-principles materials simulation code using DFT |
 | slurm-tools-1.2.2 | qchem.slurm-tools | Collection of scripts to integrate nix and slurm |
-| spglib-2.0.2 | qchem.spglib | C library for finding and handling crystal symmetries |
+| spglib-2.1.0 | qchem.spglib | C library for finding and handling crystal symmetries |
+| stdenv-linux-haswell | qchem.aggressiveStdenv | The default build environment for Unix packages in Nixpkgs |
 | stdenv-linux-haswell | qchem.stdenv | The default build environment for Unix packages in Nixpkgs |
 | stream-benchmark-2013 | qchem.stream-benchmark | Measure memory transfer rates in MB/s for simple computational kernels |
-| theodore-3.0 | qchem.theodore | Parallel Python program package for post-processing wave function data from output files of quantum chemical programs |
-| tinker-8.10.1 | qchem.tinker | Software Tools for Molecular Design |
+| tinker-8.10.5 | qchem.tinker | Software Tools for Molecular Design |
 | travis-analyzer-29Jul2022 | qchem.travis-analyzer | Molecular dynamics trajectory analyzer and visualizer |
 | turbomole-7.7 | qchem.turbomole | General purpose quantum chemistry program. Tools, not Toys! |
 | ucc-1.2.0 | qchem.ucc | Collective communication operations API |
+| ucx-1.15.0 | qchem.ucx | Unified Communication X library |
 | veloxchem-2022-02-24 | qchem.veloxchem | Quantum chemistry software for the calculation of molecular properties and spectroscopies |
 | vmd-1.9.3 | qchem.vmd | Molecular dynamics visualisation program |
+| vmd-python-3.1.2 | qchem.vmd-python | Installable VMD as a python module |
 | vossvolvox-21.11.2021 | qchem.vossvolvox | Volume voxelator and calculator for PDBs |
 | wannier90-3.1.0 | qchem.wannier90 | Calculation of maximally localised Wannier functions |
-| libwfa-2020-02-19 | qchem.wfaMolcas | Wave-function analysis tool library for quantum chemical applications |
 | wfoverlap-24.08.2020 | qchem.wfoverlap | Efficient calculation of wavefunction overlaps |
 | wxmacmolplt-7.7.2 | qchem.wxmacmolplt | Graphical user interface for GAMESS-US |
 | xtb-6.6.1 | qchem.xtb | Semiempirical extended tight-binding program package |