mirror of
https://github.com/CHN-beta/nixos.git
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packages.py4vasp: init
This commit is contained in:
parent
1c4a3eea53
commit
76dc92352b
131
flake.lock
131
flake.lock
@ -486,6 +486,24 @@
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"type": "github"
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}
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},
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"flake-utils_4": {
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"inputs": {
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"systems": "systems_5"
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},
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"locked": {
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"lastModified": 1710146030,
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"narHash": "sha256-SZ5L6eA7HJ/nmkzGG7/ISclqe6oZdOZTNoesiInkXPQ=",
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"owner": "numtide",
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"repo": "flake-utils",
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"rev": "b1d9ab70662946ef0850d488da1c9019f3a9752a",
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"type": "github"
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},
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"original": {
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"owner": "numtide",
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"repo": "flake-utils",
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"type": "github"
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}
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},
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"git-lfs-transfer": {
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"flake": false,
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"locked": {
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@ -819,6 +837,27 @@
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"type": "github"
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}
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},
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"nix-github-actions_2": {
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"inputs": {
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"nixpkgs": [
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"poetry2nix",
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"nixpkgs"
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]
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},
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"locked": {
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"lastModified": 1703863825,
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"narHash": "sha256-rXwqjtwiGKJheXB43ybM8NwWB8rO2dSRrEqes0S7F5Y=",
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"owner": "nix-community",
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"repo": "nix-github-actions",
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"rev": "5163432afc817cf8bd1f031418d1869e4c9d5547",
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"type": "github"
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},
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"original": {
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"owner": "nix-community",
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"repo": "nix-github-actions",
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"type": "github"
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}
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},
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"nix-index-database": {
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"inputs": {
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"nixpkgs": [
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@ -1226,6 +1265,30 @@
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"type": "github"
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}
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},
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"poetry2nix": {
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"inputs": {
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"flake-utils": "flake-utils_4",
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"nix-github-actions": "nix-github-actions_2",
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"nixpkgs": [
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"nixpkgs"
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],
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"systems": "systems_6",
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"treefmt-nix": "treefmt-nix_5"
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},
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"locked": {
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"lastModified": 1725358301,
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"narHash": "sha256-clY4INR7RjOVKya3FGNYvOhyFyUhd3dGQsnV2Za3rz0=",
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"owner": "CHN-beta",
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"repo": "poetry2nix",
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"rev": "1f803d2b2faa5b785dfd2fafe99b2411731bf08c",
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"type": "github"
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},
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"original": {
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"owner": "CHN-beta",
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"repo": "poetry2nix",
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"type": "github"
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}
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},
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"pre-commit-hooks-nix": {
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"inputs": {
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"flake-compat": "flake-compat_5",
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@ -1250,6 +1313,22 @@
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"type": "github"
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}
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},
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"py4vasp": {
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"flake": false,
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"locked": {
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"lastModified": 1718736886,
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"narHash": "sha256-uAKhxPwiI3glSKMfynDIUrXQ7s2sfKw/PGVNoP40y00=",
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"owner": "vasp-dev",
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"repo": "py4vasp",
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"rev": "661b9efed3824b36e67c559f4120b5ecfd231bce",
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"type": "github"
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},
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"original": {
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"owner": "vasp-dev",
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"repo": "py4vasp",
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"type": "github"
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}
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},
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"qchem": {
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"inputs": {
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"nixpkgs": [
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@ -1314,6 +1393,8 @@
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"nur-xddxdd": "nur-xddxdd",
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"openxlsx": "openxlsx",
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"plasma-manager": "plasma-manager",
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"poetry2nix": "poetry2nix",
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"py4vasp": "py4vasp",
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"qchem": "qchem",
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"rsshub": "rsshub",
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"rycee": "rycee",
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@ -1507,6 +1588,35 @@
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"type": "github"
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}
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},
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"systems_5": {
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"locked": {
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"lastModified": 1681028828,
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"narHash": "sha256-Vy1rq5AaRuLzOxct8nz4T6wlgyUR7zLU309k9mBC768=",
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"owner": "nix-systems",
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"repo": "default",
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"rev": "da67096a3b9bf56a91d16901293e51ba5b49a27e",
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"type": "github"
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},
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"original": {
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"owner": "nix-systems",
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"repo": "default",
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"type": "github"
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}
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},
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"systems_6": {
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"locked": {
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"lastModified": 1681028828,
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"narHash": "sha256-Vy1rq5AaRuLzOxct8nz4T6wlgyUR7zLU309k9mBC768=",
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"owner": "nix-systems",
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"repo": "default",
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"rev": "da67096a3b9bf56a91d16901293e51ba5b49a27e",
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"type": "github"
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},
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"original": {
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"id": "systems",
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"type": "indirect"
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}
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},
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"tgbot-cpp": {
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"flake": false,
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"locked": {
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@ -1607,6 +1717,27 @@
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"type": "github"
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}
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},
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"treefmt-nix_5": {
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"inputs": {
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"nixpkgs": [
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"poetry2nix",
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"nixpkgs"
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]
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},
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"locked": {
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"lastModified": 1719749022,
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"narHash": "sha256-ddPKHcqaKCIFSFc/cvxS14goUhCOAwsM1PbMr0ZtHMg=",
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"owner": "numtide",
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"repo": "treefmt-nix",
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"rev": "8df5ff62195d4e67e2264df0b7f5e8c9995fd0bd",
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"type": "github"
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},
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"original": {
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"owner": "numtide",
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"repo": "treefmt-nix",
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"type": "github"
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}
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},
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"v-sim": {
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"flake": false,
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"locked": {
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@ -38,6 +38,7 @@
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gricad = { url = "github:Gricad/nur-packages"; flake = false; };
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catppuccin.url = "github:catppuccin/nix";
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bscpkgs = { url = "git+https://pm.bsc.es/gitlab/rarias/bscpkgs.git"; inputs.nixpkgs.follows = "nixpkgs"; };
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poetry2nix = { url = "github:CHN-beta/poetry2nix"; inputs.nixpkgs.follows = "nixpkgs"; };
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misskey = { url = "git+https://github.com/CHN-beta/misskey?submodules=1"; flake = false; };
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rsshub = { url = "github:DIYgod/RSSHub"; flake = false; };
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@ -68,6 +69,7 @@
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nc4nix = { url = "github:helsinki-systems/nc4nix"; flake = false; };
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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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# does not support lfs yet
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# nixos-wallpaper = { url = "git+https://git.chn.moe/chn/nixos-wallpaper.git"; flake = false; };
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@ -25,6 +25,7 @@ inputs:
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topInputs.qchem.overlays.default
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topInputs.aagl.overlays.default
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topInputs.bscpkgs.overlays.default
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topInputs.poetry2nix.overlays.default
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(final: prev:
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{
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nix-vscode-extensions = topInputs.nix-vscode-extensions.extensions."${prev.system}";
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@ -70,7 +70,7 @@ inputs:
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davinci-resolve
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texliveFull
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# math, physics and chemistry
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octaveFull root ovito localPackages.vesta localPackages.vaspkit localPackages.v-sim
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octaveFull root ovito localPackages.vesta localPackages.v-sim
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(mathematica.overrideAttrs (prev: { postInstall = prev.postInstall or "" + "ln -s ${src} $out/src"; }))
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(quantum-espresso.override { stdenv = gcc14Stdenv; gfortran = gfortran14; }) jmol mpi
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# virtualization
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@ -8,7 +8,7 @@ inputs:
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# TODO: add more options to correctly configure VASP
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config = let inherit (inputs.config.nixos.packages) vasp; in inputs.lib.mkIf (vasp != null)
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{
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nixos.packages.packages._packages = inputs.lib.optionals (inputs.config.nixos.system.nixpkgs.march != null)
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(with inputs.pkgs.localPackages.vasp; [ intel nvidia vtstscripts ]);
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nixos.packages.packages._packages = (with inputs.pkgs.localPackages.vasp; [ intel nvidia vtstscripts ])
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++ (with inputs.pkgs.localPackages; [ py4vasp vaspkit ]);
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};
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}
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winjob = inputs.pkgs.callPackage ./winjob { stdenv = inputs.pkgs.gcc14Stdenv; };
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sockpp = inputs.pkgs.callPackage ./sockpp.nix { src = inputs.topInputs.sockpp; };
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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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fromYaml = content: builtins.fromJSON (builtins.readFile
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(inputs.pkgs.runCommand "toJSON" {}
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5
packages/py4vasp.nix
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5
packages/py4vasp.nix
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{ src, poetry2nix, runCommand }:
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let
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package = poetry2nix.mkPoetryApplication { projectDir = src; };
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python = package.python.withPackages (p: [ package p.mdtraj ]);
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in runCommand "py4vasp" {} "mkdir -p $out/bin; ln -s ${python}/bin/python $out/bin/py4vasp"
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