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https://github.com/CHN-beta/nixos.git
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5 Commits
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7b3e855e21
Author | SHA1 | Date | |
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7b3e855e21 | |||
cc6e6148ba | |||
5fb6cb0184 | |||
0fca3c517f | |||
a6252ee320 |
31
flake.lock
31
flake.lock
@ -8,11 +8,11 @@
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]
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},
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"locked": {
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"lastModified": 1723815556,
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"narHash": "sha256-TgkChEFJHqrciuI1Va7buSs5RQHCSxbWRFmuOI+e2tY=",
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"lastModified": 1728233826,
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"narHash": "sha256-83/OY95iYtZFvjbDXBKo7SFs2GplDvpR2E5N/DDXSRs=",
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"owner": "ezKEa",
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"repo": "aagl-gtk-on-nix",
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"rev": "4d7fa422b50b612aa29bfb8487472f1cd9bad85b",
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"rev": "7b8059162c32fc8a246bfb1736cd620751952fdc",
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"type": "github"
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},
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"original": {
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@ -24,11 +24,11 @@
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"blog": {
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"flake": false,
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"locked": {
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"lastModified": 1728231112,
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"narHash": "sha256-9MwzikiJNiT6aKOyQuInLiC5UKFQ2oanUE3AGHOYCP4=",
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"lastModified": 1728537154,
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"narHash": "sha256-YZt5gh9jym0yAPJpoLWThPYYQ3r3r701IsFeAb3qEog=",
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"ref": "refs/heads/main",
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"rev": "1ebdd835065a9040c91b3076c0bcb7a251d320b3",
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"revCount": 19,
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"rev": "020e04dc4fec20ae5b128b30611d84a5454e96de",
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"revCount": 22,
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"type": "git",
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"url": "https://git.chn.moe/chn/blog.git"
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},
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@ -1470,6 +1470,7 @@
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"slate": "slate",
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"sockpp": "sockpp",
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"sops-nix": "sops-nix",
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"spectroscopy": "spectroscopy",
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"sqlite-orm": "sqlite-orm",
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"tgbot-cpp": "tgbot-cpp",
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"v-sim": "v-sim",
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@ -1582,6 +1583,22 @@
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"type": "github"
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}
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},
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"spectroscopy": {
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"flake": false,
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"locked": {
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"lastModified": 1709899498,
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"narHash": "sha256-xZ3AzNqrL73SPyUtVKGE+GDppou/GoatBrRCYVfiv0s=",
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"owner": "skelton-group",
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"repo": "Phonopy-Spectroscopy",
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"rev": "316fbf4f45e2f8d134acf67374de905c705d7db7",
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"type": "github"
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},
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"original": {
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"owner": "skelton-group",
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"repo": "Phonopy-Spectroscopy",
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"type": "github"
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}
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},
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"sqlite-orm": {
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"flake": false,
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"locked": {
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@ -71,9 +71,10 @@
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hextra = { url = "github:imfing/hextra"; flake = false; };
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nu-scripts = { url = "github:nushell/nu_scripts"; flake = false; };
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py4vasp = { url = "github:vasp-dev/py4vasp"; flake = false; };
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pocketfft = { url = "github:/mreineck/pocketfft"; flake = false; };
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pocketfft = { url = "github:mreineck/pocketfft"; flake = false; };
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blog = { url = "git+https://git.chn.moe/chn/blog.git"; flake = false; };
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nixos-wallpaper = { url = "git+https://git.chn.moe/chn/nixos-wallpaper.git"; flake = false; };
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spectroscopy = { url = "github:skelton-group/Phonopy-Spectroscopy"; flake = false; };
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};
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outputs = inputs: let localLib = import ./flake/lib.nix inputs.nixpkgs.lib; in
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@ -87,6 +87,8 @@ inputs:
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[
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phonopy scipy scikit-learn jupyterlab autograd # localPackages.pix2tex
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# TODO: broken on python 3.12 tensorflow keras
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# for phonopy
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inputs.pkgs.localPackages.spectroscopy numpy
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])];
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};
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user.sharedModules =
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@ -102,6 +102,7 @@ inputs: rec
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git-lfs-transfer = inputs.pkgs.callPackage ./git-lfs-transfer.nix { src = inputs.topInputs.git-lfs-transfer; };
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py4vasp = inputs.pkgs.callPackage ./py4vasp.nix { src = inputs.topInputs.py4vasp; };
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pocketfft = inputs.pkgs.callPackage ./pocketfft.nix { src = inputs.topInputs.pocketfft; };
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spectroscopy = inputs.pkgs.callPackage ./spectroscopy.nix { src = inputs.topInputs.spectroscopy; };
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fromYaml = content: builtins.fromJSON (builtins.readFile
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(inputs.pkgs.runCommand "toJSON" {}
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12
packages/spectroscopy.nix
Normal file
12
packages/spectroscopy.nix
Normal file
@ -0,0 +1,12 @@
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{ src, python3, stdenv }: stdenv.mkDerivation
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{
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name = "spectroscopy";
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phases = [ "installPhase" "fixupPhase" ];
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buildInputs = [ python3 ];
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installPhase =
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''
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mkdir -p $out/${python3.sitePackages}
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cp -r ${src}/lib/spectroscopy $out/${python3.sitePackages}
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cp -r ${src}/scripts $out/bin
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'';
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}
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@ -42,7 +42,7 @@ CXX_PARS = icpx
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LLIBS = -lstdc++
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FCL += -qmkl
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LLIBS += -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
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LLIBS += -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64
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INCS =-I$(MKLROOT)/include/fftw
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CPP_OPTIONS+= -DVASP_HDF5
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