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Update flake.lock/package list #622

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Feb 20, 2025
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Update flake.lock/package list #622

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6389cba
update flake.lock
Feb 20, 2025
ea14ff9
update package list
Feb 20, 2025
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6 changes: 3 additions & 3 deletions flake.lock
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32 changes: 16 additions & 16 deletions package_list.json
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Original file line number Diff line number Diff line change
Expand Up @@ -345,33 +345,33 @@
},
{
"attribute": "qchem.gromacs",
"name": "gromacs-2024.5",
"name": "gromacs-2025.0",
"pname": "gromacs",
"version": "2024.5",
"version": "2025.0",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDouble",
"name": "gromacs-2024.5",
"name": "gromacs-2025.0",
"pname": "gromacs",
"version": "2024.5",
"version": "2025.0",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDoubleMpi",
"name": "gromacs-2024.5",
"name": "gromacs-2025.0",
"pname": "gromacs",
"version": "2024.5",
"version": "2025.0",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsMpi",
"name": "gromacs-2024.5",
"name": "gromacs-2025.0",
"pname": "gromacs",
"version": "2024.5",
"version": "2025.0",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
Expand Down Expand Up @@ -609,9 +609,9 @@
},
{
"attribute": "qchem.mopac",
"name": "mopac-23.0.3",
"name": "mopac-23.1.1",
"pname": "mopac",
"version": "23.0.3",
"version": "23.1.1",
"description": "Semiempirical quantum chemistry",
"homepage": "https://github.com/openmopac/mopac"
},
Expand Down Expand Up @@ -689,17 +689,17 @@
},
{
"attribute": "qchem.octave",
"name": "octave-9.3.0",
"name": "octave-9.4.0",
"pname": "octave",
"version": "9.3.0",
"version": "9.4.0",
"description": "Scientific Programming Language",
"homepage": "https://www.gnu.org/software/octave/"
},
{
"attribute": "qchem.octave-opt",
"name": "octave-9.3.0",
"name": "octave-9.4.0",
"pname": "octave",
"version": "9.3.0",
"version": "9.4.0",
"description": "Scientific Programming Language",
"homepage": "https://www.gnu.org/software/octave/"
},
Expand Down Expand Up @@ -825,9 +825,9 @@
},
{
"attribute": "qchem.quantum-espresso",
"name": "quantum-espresso-7.2",
"name": "quantum-espresso-7.4.1",
"pname": "quantum-espresso",
"version": "7.2",
"version": "7.4.1",
"description": "Electronic-structure calculations and materials modeling at the nanoscale",
"homepage": "https://www.quantum-espresso.org/"
},
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16 changes: 8 additions & 8 deletions package_list.md
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Original file line number Diff line number Diff line change
Expand Up @@ -43,10 +43,10 @@
| gMultiwfn-3.4.1-0 | qchem.gmultiwfn | gfortran port of Multiwfn |
| gpaw-25.1.0 | qchem.gpaw | Density functional theory and beyond within the projector-augmented wave method |
| graci-20231004 | qchem.graci | General Reference Configuration Interaction package |
| gromacs-2024.5 | qchem.gromacs | Molecular dynamics software package |
| gromacs-2024.5 | qchem.gromacsDouble | Molecular dynamics software package |
| gromacs-2024.5 | qchem.gromacsDoubleMpi | Molecular dynamics software package |
| gromacs-2024.5 | qchem.gromacsMpi | Molecular dynamics software package |
| gromacs-2025.0 | qchem.gromacs | Molecular dynamics software package |
| gromacs-2025.0 | qchem.gromacsDouble | Molecular dynamics software package |
| gromacs-2025.0 | qchem.gromacsDoubleMpi | Molecular dynamics software package |
| gromacs-2025.0 | qchem.gromacsMpi | Molecular dynamics software package |
| gsl-2.8 | qchem.gsl | 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-cpp-1.14.5 | qchem.hdf5 | Data model, library, and file format for storing and managing data |
Expand Down Expand Up @@ -76,7 +76,7 @@
| openmolcas-24.10 | qchem.molcasDice | Advanced quantum chemistry software package |
| molden-6.3 | qchem.molden | Display and manipulate molecular structures |
| moltemplate-2.20.21 | qchem.moltemplate | A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies |
| mopac-23.0.3 | qchem.mopac | Semiempirical quantum chemistry |
| mopac-23.1.1 | qchem.mopac | Semiempirical quantum chemistry |
| mpb-1.11.1 | qchem.mpb | MIT Photonic-Bands: computation of photonic band structures in periodic media |
| openmpi-5.0.6 | qchem.mpi | Open source MPI-3 implementation |
| mrcc-2023.08.28 | qchem.mrcc | MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations. |
Expand All @@ -86,8 +86,8 @@
| multiwfn-3.8-2024-06-14 | qchem.multiwfn | Multifunctional wave function analyser. |
| numsa-unstable-2024-03-04 | qchem.numsa | Solvent accessible surface area calculation |
| nwchem-7.2.3 | qchem.nwchem | Open Source High-Performance Computational Chemistry |
| octave-9.3.0 | qchem.octave | Scientific Programming Language |
| octave-9.3.0 | qchem.octave-opt | Scientific Programming Language |
| octave-9.4.0 | qchem.octave | Scientific Programming Language |
| octave-9.4.0 | qchem.octave-opt | Scientific Programming Language |
| octopus-15.1 | qchem.octopus | Real-space time dependent density-functional theory code |
| openmm-8.2.0 | qchem.openmm | Toolkit for molecular simulation using high performance GPU code |
| orca-6.0.1 | qchem.orca | Ab initio quantum chemistry program package |
Expand All @@ -103,7 +103,7 @@
| psi4-1.9.1 | qchem.psi4 | Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python |
| qdng-1.0.0 | qchem.qdng | Quantum dynamics program package |
| qmcpack-unstable-2025-01-16 | qchem.qmcpack | Many-body ab initio Quantum Monte Carlo code for electronic structure calculations |
| quantum-espresso-7.2 | qchem.quantum-espresso | Electronic-structure calculations and materials modeling at the nanoscale |
| quantum-espresso-7.4.1 | qchem.quantum-espresso | Electronic-structure calculations and materials modeling at the nanoscale |
| salmon-2.2.1 | qchem.salmon | Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience |
| scalapack-2.2.2 | qchem.scalapack | Library of high-performance linear algebra routines for parallel distributed memory machines |
| sgroup-1.0 | qchem.sgroup | Determination of the space group and unit cell for a periodic solid |
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