update blog

flake.lock

@@ -8,11 +8,11 @@
         ]
       },
       "locked": {
-        "lastModified": 1723815556,
+        "lastModified": 1728233826,
-        "narHash": "sha256-TgkChEFJHqrciuI1Va7buSs5RQHCSxbWRFmuOI+e2tY=",
+        "narHash": "sha256-83/OY95iYtZFvjbDXBKo7SFs2GplDvpR2E5N/DDXSRs=",
         "owner": "ezKEa",
         "repo": "aagl-gtk-on-nix",
-        "rev": "4d7fa422b50b612aa29bfb8487472f1cd9bad85b",
+        "rev": "7b8059162c32fc8a246bfb1736cd620751952fdc",
         "type": "github"
       },
       "original": {
@@ -24,11 +24,11 @@
     "blog": {
       "flake": false,
       "locked": {
-        "lastModified": 1728231112,
+        "lastModified": 1728537154,
-        "narHash": "sha256-9MwzikiJNiT6aKOyQuInLiC5UKFQ2oanUE3AGHOYCP4=",
+        "narHash": "sha256-YZt5gh9jym0yAPJpoLWThPYYQ3r3r701IsFeAb3qEog=",
         "ref": "refs/heads/main",
-        "rev": "1ebdd835065a9040c91b3076c0bcb7a251d320b3",
+        "rev": "020e04dc4fec20ae5b128b30611d84a5454e96de",
-        "revCount": 19,
+        "revCount": 22,
         "type": "git",
         "url": "https://git.chn.moe/chn/blog.git"
       },
@@ -1470,6 +1470,7 @@
         "slate": "slate",
         "sockpp": "sockpp",
         "sops-nix": "sops-nix",
+        "spectroscopy": "spectroscopy",
         "sqlite-orm": "sqlite-orm",
         "tgbot-cpp": "tgbot-cpp",
         "v-sim": "v-sim",
@@ -1582,6 +1583,22 @@
         "type": "github"
       }
     },
+    "spectroscopy": {
+      "flake": false,
+      "locked": {
+        "lastModified": 1709899498,
+        "narHash": "sha256-xZ3AzNqrL73SPyUtVKGE+GDppou/GoatBrRCYVfiv0s=",
+        "owner": "skelton-group",
+        "repo": "Phonopy-Spectroscopy",
+        "rev": "316fbf4f45e2f8d134acf67374de905c705d7db7",
+        "type": "github"
+      },
+      "original": {
+        "owner": "skelton-group",
+        "repo": "Phonopy-Spectroscopy",
+        "type": "github"
+      }
+    },
     "sqlite-orm": {
       "flake": false,
       "locked": {

flake.nix

@@ -71,9 +71,10 @@
     hextra = { url = "github:imfing/hextra"; flake = false; };
     nu-scripts = { url = "github:nushell/nu_scripts"; flake = false; };
     py4vasp = { url = "github:vasp-dev/py4vasp"; flake = false; };
-    pocketfft = { url = "github:/mreineck/pocketfft"; flake = false; };
+    pocketfft = { url = "github:mreineck/pocketfft"; flake = false; };
     blog = { url = "git+https://git.chn.moe/chn/blog.git"; flake = false; };
     nixos-wallpaper = { url = "git+https://git.chn.moe/chn/nixos-wallpaper.git"; flake = false; };
+    spectroscopy = { url = "github:skelton-group/Phonopy-Spectroscopy"; flake = false; };
   };
 
   outputs = inputs: let localLib = import ./flake/lib.nix inputs.nixpkgs.lib; in

modules/packages/desktop/default.nix

@@ -87,6 +87,8 @@ inputs:
         [
           phonopy scipy scikit-learn jupyterlab autograd # localPackages.pix2tex
           # TODO: broken on python 3.12 tensorflow keras
+          # for phonopy
+          inputs.pkgs.localPackages.spectroscopy numpy
         ])];
       };
       user.sharedModules =

packages/default.nix

@@ -102,6 +102,7 @@ inputs: rec
   git-lfs-transfer = inputs.pkgs.callPackage ./git-lfs-transfer.nix { src = inputs.topInputs.git-lfs-transfer; };
   py4vasp = inputs.pkgs.callPackage ./py4vasp.nix { src = inputs.topInputs.py4vasp; };
   pocketfft = inputs.pkgs.callPackage ./pocketfft.nix { src = inputs.topInputs.pocketfft; };
+  spectroscopy = inputs.pkgs.callPackage ./spectroscopy.nix { src = inputs.topInputs.spectroscopy; };
 
   fromYaml = content: builtins.fromJSON (builtins.readFile
     (inputs.pkgs.runCommand "toJSON" {}

packages/spectroscopy.nix

@@ -0,0 +1,12 @@
+{ src, python3, stdenv }: stdenv.mkDerivation
+{
+  name = "spectroscopy";
+  phases = [ "installPhase" "fixupPhase" ];
+  buildInputs = [ python3 ];
+  installPhase =
+  ''
+    mkdir -p $out/${python3.sitePackages}
+    cp -r ${src}/lib/spectroscopy $out/${python3.sitePackages}
+    cp -r ${src}/scripts $out/bin
+  '';
+}

packages/vasp/intel/makefile.include

@@ -42,7 +42,7 @@ CXX_PARS    = icpx
 LLIBS       = -lstdc++
 
 FCL        += -qmkl
-LLIBS      += -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
+LLIBS      += -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64
 INCS        =-I$(MKLROOT)/include/fftw
 
 CPP_OPTIONS+= -DVASP_HDF5