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authorAlyssa Ross <hi@alyssa.is>2022-02-22 10:43:06 +0000
committerAlyssa Ross <hi@alyssa.is>2022-03-11 16:17:56 +0000
commitca1aada113c0ebda1ab8667199f6453f8e01c4fc (patch)
tree55e402280096f62eb0bc8bcad5ce6050c5a0aec7 /nixpkgs/pkgs/applications/science/chemistry
parente4df5a52a6a6531f32626f57205356a773ac2975 (diff)
parent93883402a445ad467320925a0a5dbe43a949f25b (diff)
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Merge commit '93883402a445ad467320925a0a5dbe43a949f25b'
Conflicts:
	nixpkgs/nixos/modules/programs/ssh.nix
	nixpkgs/pkgs/applications/networking/browsers/firefox/packages.nix
	nixpkgs/pkgs/data/fonts/noto-fonts/default.nix
	nixpkgs/pkgs/development/go-modules/generic/default.nix
	nixpkgs/pkgs/development/interpreters/ruby/default.nix
	nixpkgs/pkgs/development/libraries/mesa/default.nix
Diffstat (limited to 'nixpkgs/pkgs/applications/science/chemistry')
-rw-r--r--nixpkgs/pkgs/applications/science/chemistry/chemtool/default.nix1
-rw-r--r--nixpkgs/pkgs/applications/science/chemistry/cp2k/default.nix8
-rw-r--r--nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix4
-rw-r--r--nixpkgs/pkgs/applications/science/chemistry/marvin/default.nix4
-rw-r--r--nixpkgs/pkgs/applications/science/chemistry/molden/default.nix2
5 files changed, 11 insertions, 8 deletions
diff --git a/nixpkgs/pkgs/applications/science/chemistry/chemtool/default.nix b/nixpkgs/pkgs/applications/science/chemistry/chemtool/default.nix
index 3b5d144ba22b..bf78aeb825d5 100644
--- a/nixpkgs/pkgs/applications/science/chemistry/chemtool/default.nix
+++ b/nixpkgs/pkgs/applications/science/chemistry/chemtool/default.nix
@@ -46,5 +46,6 @@ stdenv.mkDerivation rec {
     '';
     license = licenses.mit;
     maintainers = with maintainers; [ AndersonTorres ];
+    platforms = platforms.linux;
   };
 }
diff --git a/nixpkgs/pkgs/applications/science/chemistry/cp2k/default.nix b/nixpkgs/pkgs/applications/science/chemistry/cp2k/default.nix
index 13efa2390ffa..26cf411cb78a 100644
--- a/nixpkgs/pkgs/applications/science/chemistry/cp2k/default.nix
+++ b/nixpkgs/pkgs/applications/science/chemistry/cp2k/default.nix
@@ -11,13 +11,13 @@ let
 
 in stdenv.mkDerivation rec {
   pname = "cp2k";
-  version = "8.2.0";
+  version = "9.1.0";
 
   src = fetchFromGitHub {
     owner = "cp2k";
     repo = "cp2k";
     rev = "v${version}";
-    sha256 = "0kykq5p318hxjzd4gzqjwv9gqshbdvbg0gnjbd9bdfjx1r6jkjn3";
+    hash = "sha256-P9RwZmrE1E0UTQVasQxWAqa3LBLyJNGeJo8T6u5WWcw=";
     fetchSubmodules = true;
   };
 
@@ -50,7 +50,9 @@ in stdenv.mkDerivation rec {
 
   postPatch = ''
     patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k
-    substituteInPlace exts/dbcsr/.cp2k/Makefile --replace '/usr/bin/env python3' '${python3}/bin/python'
+    substituteInPlace exts/build_dbcsr/Makefile \
+      --replace '/usr/bin/env python3' '${python3}/bin/python' \
+      --replace 'SHELL = /bin/sh' 'SHELL = bash'
   '';
 
   configurePhase = ''
diff --git a/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix b/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix
index 20b665792ac4..d1d6b436992c 100644
--- a/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix
+++ b/nixpkgs/pkgs/applications/science/chemistry/jmol/default.nix
@@ -17,14 +17,14 @@ let
   };
 in
 stdenv.mkDerivation rec {
-  version = "14.32.6";
+  version = "14.32.21";
   pname = "jmol";
 
   src = let
     baseVersion = "${lib.versions.major version}.${lib.versions.minor version}";
   in fetchurl {
     url = "mirror://sourceforge/jmol/Jmol/Version%20${baseVersion}/Jmol%20${version}/Jmol-${version}-binary.tar.gz";
-    sha256 = "sha256-b9E/IJfqeA8rBSQogb/ZVBMW3y9bc2dBj/BIl0HWFR8=";
+    sha256 = "sha256-jJw/y6lQ0bvzOmwOhedufxK0Tuq9Pq6lIPZ97o03Zec=";
   };
 
   patchPhase = ''
diff --git a/nixpkgs/pkgs/applications/science/chemistry/marvin/default.nix b/nixpkgs/pkgs/applications/science/chemistry/marvin/default.nix
index 72958898428a..3c2b11c0e292 100644
--- a/nixpkgs/pkgs/applications/science/chemistry/marvin/default.nix
+++ b/nixpkgs/pkgs/applications/science/chemistry/marvin/default.nix
@@ -4,12 +4,12 @@ with lib;
 
 stdenv.mkDerivation rec {
   pname = "marvin";
-  version = "21.20.0";
+  version = "22.3.0";
 
   src = fetchurl {
     name = "marvin-${version}.deb";
     url = "http://dl.chemaxon.com/marvin/${version}/marvin_linux_${versions.majorMinor version}.deb";
-    sha256 = "sha256-xOtlJSUY7QLyggFXW0Ay3+6KNHIqljyDpyk0CP8jxWs=";
+    sha256 = "sha256-ASnweoVBYSnO/FjE9tpLgaOAgiPQeUnw7CzwkKRXnAg=";
   };
 
   nativeBuildInputs = [ dpkg makeWrapper ];
diff --git a/nixpkgs/pkgs/applications/science/chemistry/molden/default.nix b/nixpkgs/pkgs/applications/science/chemistry/molden/default.nix
index 9595639d381e..03f7c6c2b40f 100644
--- a/nixpkgs/pkgs/applications/science/chemistry/molden/default.nix
+++ b/nixpkgs/pkgs/applications/science/chemistry/molden/default.nix
@@ -5,7 +5,7 @@ stdenv.mkDerivation rec {
   pname = "molden";
 
   src = fetchurl {
-    url = "ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/molden${version}.tar.gz";
+    url = "https://ftp.science.ru.nl/Molden//molden${version}.tar.gz";
     sha256 = "02qi16pz2wffn3cc47dpjqhfafzwfmb79waw4nnhfyir8a4h3cq1";
   };