diff options
Diffstat (limited to 'nixpkgs/pkgs/applications/science/chemistry')
11 files changed, 14 insertions, 4 deletions
diff --git a/nixpkgs/pkgs/applications/science/chemistry/apbs/default.nix b/nixpkgs/pkgs/applications/science/chemistry/apbs/default.nix index 228c77ee5c0e..ec8f8e7ffbf6 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/apbs/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/apbs/default.nix @@ -104,6 +104,7 @@ stdenv.mkDerivation (finalAttrs: { meta = with lib; { description = "Software for biomolecular electrostatics and solvation calculations"; + mainProgram = "apbs"; homepage = "https://www.poissonboltzmann.org/"; changelog = "https://github.com/Electrostatics/apbs/releases/tag/v${finalAttrs.version}"; license = licenses.bsd3; diff --git a/nixpkgs/pkgs/applications/science/chemistry/autodock-vina/default.nix b/nixpkgs/pkgs/applications/science/chemistry/autodock-vina/default.nix index 499bedb929ff..d56b8a02a20d 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/autodock-vina/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/autodock-vina/default.nix @@ -20,10 +20,10 @@ stdenv.mkDerivation (finalAttrs: { hash = "sha256-yguUMEX0tn75wKrPKyqlCYbBFaEwC5b1s3k9xept1Fw="; }; - sourceRoot = - if stdenv.isDarwin - then "source/build/mac/release" - else "source/build/linux/release"; + sourceRoot = "${finalAttrs.src.name}/build/${ + if stdenv.hostPlatform.isDarwin then "mac" + else "linux" + }/release"; buildInputs = [ boost' diff --git a/nixpkgs/pkgs/applications/science/chemistry/avogadro2/default.nix b/nixpkgs/pkgs/applications/science/chemistry/avogadro2/default.nix index 7b8d69681f46..7ee42c1a793c 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/avogadro2/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/avogadro2/default.nix @@ -41,6 +41,7 @@ in stdenv.mkDerivation rec { meta = with lib; { description = "Molecule editor and visualizer"; + mainProgram = "avogadro2"; maintainers = with maintainers; [ sheepforce ]; homepage = "https://github.com/OpenChemistry/avogadroapp"; platforms = platforms.mesaPlatforms; diff --git a/nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix b/nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix index 260b1e24a082..5b5d8cfbd9d4 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix @@ -25,6 +25,7 @@ clangStdenv.mkDerivation rec { meta = with lib; { description = "d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations"; + mainProgram = "yodaStruct"; longDescription = '' d-SEAMS, is a free and open-source postprocessing engine for the analysis of molecular dynamics trajectories, which is specifically able to diff --git a/nixpkgs/pkgs/applications/science/chemistry/element/default.nix b/nixpkgs/pkgs/applications/science/chemistry/element/default.nix index c18fc9a563b9..c3c4a0fe582e 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/element/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/element/default.nix @@ -15,6 +15,7 @@ buildGoModule rec { meta = with lib; { description = "The periodic table on the command line"; + mainProgram = "element"; homepage = "https://github.com/gennaro-tedesco/element"; license = licenses.asl20; maintainers = [ maintainers.j0hax ]; diff --git a/nixpkgs/pkgs/applications/science/chemistry/ergoscf/default.nix b/nixpkgs/pkgs/applications/science/chemistry/ergoscf/default.nix index 5343f102b249..3ee33cf19b74 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/ergoscf/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/ergoscf/default.nix @@ -38,6 +38,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Quantum chemistry program for large-scale self-consistent field calculations"; + mainProgram = "ergo"; homepage = "http://www.ergoscf.org"; license = licenses.gpl3Plus; maintainers = [ maintainers.markuskowa ]; diff --git a/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix b/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix index 0af60d240f69..ee3ab5f1f3a5 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix @@ -53,6 +53,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "A Java 3D viewer for chemical structures"; + mainProgram = "jmol"; homepage = "https://sourceforge.net/projects/jmol"; sourceProvenance = with sourceTypes; [ binaryBytecode ]; license = licenses.lgpl2; diff --git a/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix b/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix index a7d9462a7fbd..61266a9f0285 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix @@ -208,6 +208,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Open Source High-Performance Computational Chemistry"; + mainProgram = "nwchem"; platforms = [ "x86_64-linux" ]; maintainers = with maintainers; [ sheepforce markuskowa ]; homepage = "https://nwchemgit.github.io"; diff --git a/nixpkgs/pkgs/applications/science/chemistry/pymol/default.nix b/nixpkgs/pkgs/applications/science/chemistry/pymol/default.nix index 553e82eed8fb..0e4728dd65d6 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/pymol/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/pymol/default.nix @@ -71,6 +71,7 @@ python3Packages.buildPythonApplication rec { meta = with lib; { inherit description; + mainProgram = "pymol"; homepage = "https://www.pymol.org/"; license = licenses.mit; maintainers = with maintainers; [ samlich ]; diff --git a/nixpkgs/pkgs/applications/science/chemistry/siesta/default.nix b/nixpkgs/pkgs/applications/science/chemistry/siesta/default.nix index c0e0e874cbd6..02586dea2e29 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/siesta/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/siesta/default.nix @@ -64,6 +64,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "A first-principles materials simulation code using DFT"; + mainProgram = "siesta"; longDescription = '' SIESTA is both a method and its computer program implementation, to perform efficient electronic structure diff --git a/nixpkgs/pkgs/applications/science/chemistry/wxmacmolplt/default.nix b/nixpkgs/pkgs/applications/science/chemistry/wxmacmolplt/default.nix index e2a4fdf0cb18..ae6c0df87905 100644 --- a/nixpkgs/pkgs/applications/science/chemistry/wxmacmolplt/default.nix +++ b/nixpkgs/pkgs/applications/science/chemistry/wxmacmolplt/default.nix @@ -35,6 +35,7 @@ stdenv.mkDerivation rec { meta = with lib; { description = "Graphical user interface for GAMESS-US"; + mainProgram = "wxmacmolplt"; homepage = "https://brettbode.github.io/wxmacmolplt/"; license = licenses.gpl2Plus; platforms = platforms.linux; |