mirror of
https://github.com/CHN-beta/ufo.git
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初始化画图代码
This commit is contained in:
parent
e9607f4910
commit
d3166b989c
85
flake.lock
85
flake.lock
@ -32,11 +32,11 @@
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"utils": "utils"
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},
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"locked": {
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"lastModified": 1694158470,
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"narHash": "sha256-yWx9eBDHt6WR3gr65+J85KreHdMypty/P6yM35tIYYM=",
|
||||
"lastModified": 1695052866,
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||||
"narHash": "sha256-agn7F9Oww4oU6nPiw+YiYI9Xb4vOOE73w8PAoBRP4AA=",
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||||
"owner": "serokell",
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||||
"repo": "deploy-rs",
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||||
"rev": "d0cfc042eba92eb206611c9e8784d41a2c053bab",
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"rev": "e3f41832680801d0ee9e2ed33eb63af398b090e9",
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"type": "github"
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||||
},
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||||
"original": {
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@ -456,11 +456,11 @@
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"systems": "systems_6"
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},
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"locked": {
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"lastModified": 1692799911,
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"narHash": "sha256-3eihraek4qL744EvQXsK1Ha6C3CR7nnT8X2qWap4RNk=",
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||||
"lastModified": 1694529238,
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||||
"narHash": "sha256-zsNZZGTGnMOf9YpHKJqMSsa0dXbfmxeoJ7xHlrt+xmY=",
|
||||
"owner": "numtide",
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||||
"repo": "flake-utils",
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||||
"rev": "f9e7cf818399d17d347f847525c5a5a8032e4e44",
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"rev": "ff7b65b44d01cf9ba6a71320833626af21126384",
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"type": "github"
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},
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"original": {
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@ -558,11 +558,11 @@
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]
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},
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"locked": {
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"lastModified": 1693208669,
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"narHash": "sha256-hHFaaUsZ860wvppPeiu7nJn/nXZjJfnqAQEu9SPFE9I=",
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"lastModified": 1694465129,
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"narHash": "sha256-8BQiuobMrCfCbGM7w6Snx+OBYdtTIm0+cGVaKwQ5BFg=",
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"owner": "nix-community",
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"repo": "home-manager",
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"rev": "5bac4a1c06cd77cf8fc35a658ccb035a6c50cd2c",
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"rev": "9787dffff5d315c9593d3f9fb0f9bf2097e1b57b",
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"type": "github"
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},
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"original": {
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@ -574,11 +574,11 @@
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},
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"impermanence": {
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"locked": {
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"lastModified": 1690797372,
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"narHash": "sha256-GImz19e33SeVcIvBB7NnhbJSbTpFFmNtWLh7Z85Y188=",
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"lastModified": 1694622745,
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"narHash": "sha256-z397+eDhKx9c2qNafL1xv75lC0Q4nOaFlhaU1TINqb8=",
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"owner": "nix-community",
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"repo": "impermanence",
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"rev": "e3a7acd113903269a1b5c8b527e84ce7ee859851",
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"rev": "e9643d08d0d193a2e074a19d4d90c67a874d932e",
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"type": "github"
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},
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"original": {
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@ -723,11 +723,11 @@
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]
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},
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"locked": {
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"lastModified": 1693711723,
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"narHash": "sha256-5QmlVzskLciJ0QzYmZ6ULvKA7bP6pgV9wwrLBB0V3j0=",
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"lastModified": 1694921880,
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"narHash": "sha256-yU36cs5UdzhTwsM9bUWUz43N//ELzQ1ro69C07pU/8E=",
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"owner": "Mic92",
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"repo": "nix-index-database",
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"rev": "aca56a79afb82208af2b39d8459dd29c10989135",
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"rev": "9d2bcc47110b3b6217dfebd6761ba20bc78aedf2",
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"type": "github"
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},
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"original": {
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@ -746,16 +746,17 @@
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]
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},
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"locked": {
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"lastModified": 1694222210,
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"narHash": "sha256-PzfwrGQMEpJk4lMK2a47bFbJpJFlAG/ihvZsL9U1Lik=",
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"lastModified": 1693358717,
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"narHash": "sha256-OYGe2Yay1QoodZZmvPYBFGAoTrRfyKLzFs2vON4gRek=",
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"owner": "nix-community",
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"repo": "nix-vscode-extensions",
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"rev": "5a63908466573a4a1c0466e38f33c42c73ec5136",
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"rev": "50c4bce16b93e7ca8565d51fafabc05e9f0515da",
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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-vscode-extensions",
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"rev": "50c4bce16b93e7ca8565d51fafabc05e9f0515da",
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"type": "github"
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}
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},
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@ -768,11 +769,11 @@
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]
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},
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"locked": {
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"lastModified": 1693052712,
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"narHash": "sha256-7wrP6s4OEuR7BUasy76n7j+c09rp7wyOq7YVYviXw9s=",
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"lastModified": 1694400214,
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"narHash": "sha256-QHESodq9FQpjWshfxmdYePnEAPaNPsYEd3iBe/JYjqk=",
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"owner": "nix-community",
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"repo": "nixd",
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"rev": "f88accc8a8231efdae900ff6a14cb6301a73cff9",
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"rev": "69b533e8d643c5dcbda7962d4dff808d72165783",
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"type": "github"
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},
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"original": {
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@ -806,11 +807,11 @@
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"touchix": "touchix"
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},
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"locked": {
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"lastModified": 1694353998,
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"narHash": "sha256-gJvDeofJG+Z3CJvtBxQsaEkjlx7DsY+cKrftqGKjYDc=",
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"lastModified": 1695465859,
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"narHash": "sha256-nauD552M00PmcpDkKqoYC0ql8QFaFyfKpIYm2qyRKEQ=",
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"owner": "CHN-beta",
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"repo": "nixos",
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"rev": "228a5388193ceb2df28daabdd06e88a114622018",
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"rev": "ad7be5bc2b22a47baf34eebb913b93c11482fb37",
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"type": "github"
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},
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"original": {
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@ -851,11 +852,11 @@
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]
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},
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"locked": {
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"lastModified": 1694192131,
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"narHash": "sha256-nt5ypVXKh65lQFqKqWgytEzI841yUhpl6E291Briu+g=",
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"lastModified": 1694664321,
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"narHash": "sha256-NLuFP5JW2LRJTUg0zpeYXS14KjtrgTpFdhH0T7YqEpc=",
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"owner": "nixpak",
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"repo": "nixpak",
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"rev": "16bd2860238c53bb7a31f745693d7d3c33a1490c",
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"rev": "9dd948303ea4c7d531e0775146b1b7fd969994c9",
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"type": "github"
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},
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"original": {
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@ -950,11 +951,11 @@
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},
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"nixpkgs-unstable": {
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"locked": {
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"lastModified": 1694233973,
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"narHash": "sha256-LPFbAgsJhj5l64bwmeA2POGrdtEm6+WyGwyNVbGRl9A=",
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"lastModified": 1695275987,
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"narHash": "sha256-DjfwcdkKY7Hom5Nk8fR2fJInRf93uyeAvX+GoA1rqKo=",
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"owner": "CHN-beta",
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"repo": "nixpkgs",
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"rev": "6b10eef17e5f6fbbb07b38015ce3dc0d5e463282",
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"rev": "1523dd436e6f9baf1ab789131b4394b3502de789",
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"type": "github"
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},
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"original": {
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@ -998,11 +999,11 @@
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},
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"nixpkgs_4": {
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"locked": {
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"lastModified": 1694317825,
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"narHash": "sha256-ud2qoXA90zSWBUeJqh/5tM055TlSe3HvsEma7Wm0V/Y=",
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"lastModified": 1695281058,
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"narHash": "sha256-YQs/xiqOW081DCqkeVc+Eonapo0fBCUGwy/5SD1rKTI=",
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"owner": "CHN-beta",
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"repo": "nixpkgs",
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"rev": "8870ebda280940fcedca9bc35d56ed3bed9d2070",
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"rev": "53bdd8bdc15e678f30e450f5be8ef3cee572b11a",
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"type": "github"
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},
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"original": {
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@ -1014,11 +1015,11 @@
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},
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"nur": {
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"locked": {
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"lastModified": 1694237951,
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"narHash": "sha256-6gql7EJIWwn3mUvG/RHf1iGUA3Ptfmalz9WdgX3noSY=",
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"lastModified": 1695048039,
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"narHash": "sha256-zbJJylG0nrr6bP4+UXK10m2h9Kae5OUeYntU6rli02o=",
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"owner": "nix-community",
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"repo": "NUR",
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"rev": "19674a713837dcfbef704a16815a4bbc462cd57a",
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"rev": "e57ad2a4d59c577780da709180c36304a1d8106c",
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"type": "github"
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},
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"original": {
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@ -1038,11 +1039,11 @@
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"nvfetcher": "nvfetcher"
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},
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"locked": {
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"lastModified": 1694239804,
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"narHash": "sha256-C5ERSMRp8kQEqyKS2yggXSqaKZUgnNyQD+zjy6iqXm0=",
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"lastModified": 1695017238,
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"narHash": "sha256-JoGZyYAnWZnq8NPu+ptmydA9s/96kb518fY5Q56FcHE=",
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"owner": "xddxdd",
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"repo": "nur-packages",
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"rev": "ce48d1df62cab988a5e8eefdf97bec8bdc46392f",
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"rev": "6e5f2de9db2dede7f1bf350b97adff4901209352",
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"type": "github"
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},
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"original": {
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@ -1157,11 +1158,11 @@
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]
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},
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"locked": {
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"lastModified": 1693898833,
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"narHash": "sha256-OIrMAGNYNeLs6IvBynxcXub7aSW3GEUvWNsb7zx6zuU=",
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"lastModified": 1694495315,
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"narHash": "sha256-sZEYXs9T1NVHZSSbMqBEtEm2PGa7dEDcx0ttQkArORc=",
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"owner": "Mic92",
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"repo": "sops-nix",
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"rev": "faf21ac162173c2deb54e5fdeed002a9bd6e8623",
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"rev": "ea208e55f8742fdcc0986b256bdfa8986f5e4415",
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"type": "github"
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},
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"original": {
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@ -8,7 +8,7 @@
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buildInputs = with pkgs;
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[
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yaml-cpp eigen fmt (localPackages.concurrencpp.override { stdenv = genericPackages.gcc13Stdenv; }) highfive
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hdf5.dev tbb
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hdf5.dev tbb (localPackages.matplotplusplus.override { stdenv = genericPackages.gcc13Stdenv; })
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];
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hardeningDisable = [ "all" ];
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};
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16
main.cpp
16
main.cpp
@ -13,7 +13,6 @@
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# include <concurrencpp/concurrencpp.h>
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# include <fmt/format.h>
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# include <highfive/H5File.hpp>
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// # include <highfive/H5Easy.hpp>
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using namespace std::literals;
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@ -49,8 +48,10 @@ struct Input
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// 超胞中原子的坐标，每行表示一个原子的坐标，单位为埃
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Eigen::MatrixX3d AtomPosition;
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// 如果打开调试，就不会合并相近的模式，不过滤权重过小的模式，也不会限制浮点的精度
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std::optional<bool> Debug;
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// 是否调整输出结果, 使得结果中的模式适合人类阅读. 默认为 true.
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// 这包括合并相近的模式, 去除权重过小的模式, 限制输出的小数位数.
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// 如果想用结果来进一步画图, 则建议关闭.
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std::optional<bool> Filter;
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// 关于各个 Q 点的数据
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struct QPointDataType_
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@ -249,6 +250,7 @@ int main(int argc, const char** argv)
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min_score_qpoint = this_qpoint;
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}
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}
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current_qpoint = min_score_qpoint;
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}
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return current_qpoint;
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}();
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@ -271,7 +273,7 @@ int main(int argc, const char** argv)
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// 得到 sub_qpoint_by_reciprocal_primative_cell = PrimativeCell * sub_qpoint
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_.QPoint = input.PrimativeCell * sub_qpoint;
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_.Source = input.QPointData[i_of_qpoint].QPoint;
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if (!input.Debug.value_or(false))
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if (input.Filter.value_or(true))
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{
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// 从小到大枚举所有的模式，并将相近的模式（相差小于 0.1 THz）合并
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std::map<double, double> frequency_to_weight;
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@ -320,7 +322,7 @@ int main(int argc, const char** argv)
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std::ofstream(argc > 3 ? argv[3] : argv[2]) << [&]
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{
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std::stringstream print;
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auto format = input.Debug.value_or(false) ? 10 : 3;
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auto format = input.Filter.value_or(true) ? 3 : 10;
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print << "QPointData:\n";
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for (auto& qpoint: output.QPointData)
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{
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@ -364,8 +366,8 @@ Input::Input(std::string yaml_file, std::optional<std::string> hdf5_file)
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for (unsigned i = 0; i < 3; i++)
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PrimativeCellBasisNumber(i) = node["PrimativeCellBasisNumber"][i].as<int>();
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if (auto value = node["Debug"])
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Debug = value.as<bool>();
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if (auto value = node["Filter"])
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Filter = value.as<bool>();
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auto points = node["points"].as<std::vector<YAML::Node>>();
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auto atom_position_to_super_cell = Eigen::MatrixX3d(points.size(), 3);
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68
plot.cpp
68
plot.cpp
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# include <numbers>
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# include <numeric>
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# include <fstream>
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# include <eigen3/Eigen/Dense>
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# include <yaml-cpp/yaml.h>
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# include <matplot/matplot.h>
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using namespace std::literals;
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@ -24,15 +26,44 @@ struct Output
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std::vector<QPointDataType_> QPointData;
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};
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std::vector<Eigen::Matrix2xd QPointPath
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// BAND = 0.000000 0.000000 0.000000 0.500000 0.000000 0.000000 0.333333 0.333333 0.000000 0.000000 0.000000 0.000000 0 0 0.5 0.5 0 0.5 0.333333 0.333333 0.5 0 0 0.5
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// BAND_LABELS = $\Gamma$ M K $\Gamma$ A L H A
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// Gamma 0 0 0
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// M 1/2 0 0
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// K 1/3 1/3 0
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// A 0 0 1/2
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// L 1/2 0 1/2
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// H 1/3 1/3 1/2
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std::vector<std::vector<double>> Qpoints =
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{
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{}
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{0, 0, 0},
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{0.025, 0, 0},
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{0.05, 0, 0},
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{0.075, 0, 0},
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{0.1, 0, 0},
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{0.125, 0, 0},
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{0.15, 0, 0},
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{0.175, 0, 0},
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{0.2, 0, 0},
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{0.225, 0, 0},
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{0.25, 0, 0},
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{0.275, 0, 0},
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{0.3, 0, 0},
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{0.325, 0, 0},
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{0.35, 0, 0},
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{0.375, 0, 0},
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{0.4, 0, 0},
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{0.425, 0, 0},
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{0.45, 0, 0},
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{0.475, 0, 0},
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{0.5, 0, 0}
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};
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int main()
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int main(int argc, char** argv)
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{
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YAML::Node root = YAML::LoadFile("out.yaml");
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YAML::Node root = YAML::LoadFile(argv[1]);
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Output output;
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output.QPointData.resize(root["QPointData"].size());
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for (int i = 0; i < root["QPointData"].size(); i++)
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@ -48,15 +79,24 @@ int main()
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}
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}
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std::ofstream os("out.dat");
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for (int i = 0; i < output.QPointData.size(); i++)
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for (int j = 0; j < output.QPointData[i].ModeData.size(); j++)
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{
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if (output.QPointData[i].QPoint[1] < 1e-3 && output.QPointData[i].QPoint[2] < 1e-3)
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// 外层表示 q 点坐标, 内层表示频率
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// 频率取 -5 到 30 THz, 每 0.1 THz 一个点
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std::vector<std::vector<double>> data(21);
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for (int i = 0; i < 21; i++)
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{
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data[i].resize(351);
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for (auto& qpoint : output.QPointData)
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if (std::abs(qpoint.QPoint[0] - Qpoints[i][0]) < 1e-3 &&
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std::abs(qpoint.QPoint[1] - Qpoints[i][1]) < 1e-3 &&
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std::abs(qpoint.QPoint[2] - Qpoints[i][2]) < 1e-3)
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{
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os << output.QPointData[i].QPoint[0] << "\t"
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<< output.QPointData[i].ModeData[j].Frequency << "\t"
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<< output.QPointData[i].ModeData[j].Weight << "\n";
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for (auto& mode : qpoint.ModeData)
|
||||
data[i][static_cast<int>((mode.Frequency + 5) * 10)] += mode.Weight;
|
||||
break;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
matplot::image(data, true);
|
||||
matplot::colorbar().limits({0, 0.5});
|
||||
matplot::show();
|
||||
}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user