diff options
Diffstat (limited to 'pkgs/development/libraries/science/chemistry')
9 files changed, 9 insertions, 0 deletions
diff --git a/pkgs/development/libraries/science/chemistry/dftd4/default.nix b/pkgs/development/libraries/science/chemistry/dftd4/default.nix index d791a7d4e3d6..087c6e7d01de 100644 --- a/pkgs/development/libraries/science/chemistry/dftd4/default.nix +++ b/pkgs/development/libraries/science/chemistry/dftd4/default.nix @@ -46,6 +46,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Generally Applicable Atomic-Charge Dependent London Dispersion Correction"; + mainProgram = "dftd4"; license = with licenses; [ lgpl3Plus gpl3Plus ]; homepage = "https://github.com/grimme-lab/dftd4"; platforms = platforms.linux; diff --git a/pkgs/development/libraries/science/chemistry/harminv/default.nix b/pkgs/development/libraries/science/chemistry/harminv/default.nix index 54c0d03979ab..dc8289e14ce9 100644 --- a/pkgs/development/libraries/science/chemistry/harminv/default.nix +++ b/pkgs/development/libraries/science/chemistry/harminv/default.nix @@ -34,6 +34,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids"; + mainProgram = "GDSIIConvert"; homepage = "https://github.com/NanoComp/harminv"; license = with licenses; [ gpl2Only ]; maintainers = with maintainers; [ sheepforce markuskowa ]; diff --git a/pkgs/development/libraries/science/chemistry/libGDSII/default.nix b/pkgs/development/libraries/science/chemistry/libGDSII/default.nix index c3257bad3e26..095e0ee182a3 100644 --- a/pkgs/development/libraries/science/chemistry/libGDSII/default.nix +++ b/pkgs/development/libraries/science/chemistry/libGDSII/default.nix @@ -24,6 +24,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Library and command-line utility for reading GDSII geometry files"; + mainProgram = "GDSIIConvert"; homepage = "https://github.com/HomerReid/libGDSII"; license = [ licenses.gpl2Only ]; maintainers = with maintainers; [ sheepforce markuskowa ]; diff --git a/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix b/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix index a3726ea5e5dd..a8c27b3eec56 100644 --- a/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix +++ b/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix @@ -38,6 +38,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Modular computation tool chain library"; + mainProgram = "mctc-convert"; homepage = "https://github.com/grimme-lab/mctc-lib"; license = licenses.asl20; platforms = platforms.linux; diff --git a/pkgs/development/libraries/science/chemistry/molequeue/default.nix b/pkgs/development/libraries/science/chemistry/molequeue/default.nix index b560ac16c698..5cd8669c5597 100644 --- a/pkgs/development/libraries/science/chemistry/molequeue/default.nix +++ b/pkgs/development/libraries/science/chemistry/molequeue/default.nix @@ -26,6 +26,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Desktop integration of high performance computing resources"; + mainProgram = "molequeue"; maintainers = with maintainers; [ sheepforce ]; homepage = "https://github.com/OpenChemistry/molequeue"; platforms = platforms.linux; diff --git a/pkgs/development/libraries/science/chemistry/multicharge/default.nix b/pkgs/development/libraries/science/chemistry/multicharge/default.nix index b90f073a4f2e..020390737139 100644 --- a/pkgs/development/libraries/science/chemistry/multicharge/default.nix +++ b/pkgs/development/libraries/science/chemistry/multicharge/default.nix @@ -45,6 +45,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Electronegativity equilibration model for atomic partial charges"; + mainProgram = "multicharge"; license = licenses.asl20; homepage = "https://github.com/grimme-lab/multicharge"; platforms = platforms.linux; diff --git a/pkgs/development/libraries/science/chemistry/openmm/default.nix b/pkgs/development/libraries/science/chemistry/openmm/default.nix index 9b37f14f1403..d146fa073dc3 100644 --- a/pkgs/development/libraries/science/chemistry/openmm/default.nix +++ b/pkgs/development/libraries/science/chemistry/openmm/default.nix @@ -100,6 +100,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Toolkit for molecular simulation using high performance GPU code"; + mainProgram = "TestReferenceHarmonicBondForce"; homepage = "https://openmm.org/"; license = with licenses; [ gpl3Plus lgpl3Plus mit ]; platforms = platforms.linux; diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix index ae5e30d73608..d4f81e3a24cb 100644 --- a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix +++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix @@ -44,6 +44,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Reimplementation of the DFT-D3 program"; + mainProgram = "s-dftd3"; license = with licenses; [ lgpl3Only gpl3Only ]; homepage = "https://github.com/dftd3/simple-dftd3"; platforms = [ "x86_64-linux" ]; diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix index bea5793addbf..64374972c295 100644 --- a/pkgs/development/libraries/science/chemistry/tblite/default.nix +++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix @@ -67,6 +67,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Light-weight tight-binding framework"; + mainProgram = "tblite"; license = with licenses; [ gpl3Plus lgpl3Plus ]; homepage = "https://github.com/tblite/tblite"; platforms = platforms.linux; |