Last minute things.

config/chem_runner/config.toml

@@ -5,4 +5,10 @@ executable = "conda env -c crest crest"
 executable = "conda env -c crest xtb"
 
 [task_spooler]
-cmd = "ts"
+cmd = "tsp"
+
+[schrodinger]
+queue = "bolt_cpu"
+cores = "4"
+dft_keywords = { "dftname"= "wB97X-3c", "iacc"= "2", "nops"= "1", "maxit"= "250" }
+

config/nvim/lua/custom/plugins.lua

@@ -2,6 +2,16 @@ local cmp = require "cmp"
 local overrides = require("custom.overrides")
 
 local plugins = {
+  {
+    "ThePrimeagen/refactoring.nvim",
+    dependencies = {
+      "nvim-lua/plenary.nvim",
+      "nvim-treesitter/nvim-treesitter",
+    },
+    config = function()
+      require("refactoring").setup()
+    end,
+  },
   {
     "williamboman/mason.nvim",
     opts = {
@@ -19,20 +29,20 @@ local plugins = {
       },
     },
   },
-  -- {
-  --   "jackMort/ChatGPT.nvim",
-  --   event = "VeryLazy",
-  --   dependencies = {
-  --     "MunifTanjim/nui.nvim",
-  --     "nvim-lua/plenary.nvim",
-  --     "nvim-telescope/telescope.nvim",
-  --   },
-  --   config = function()
-  --     require("chatgpt").setup({
-  --       api_key_cmd = "pass show api/tokens/openai",
-  --     })
-  --   end,
-  -- },
+  {
+    "jackMort/ChatGPT.nvim",
+    event = "VeryLazy",
+    dependencies = {
+      "MunifTanjim/nui.nvim",
+      "nvim-lua/plenary.nvim",
+      "nvim-telescope/telescope.nvim",
+    },
+    config = function()
+      require("chatgpt").setup({
+        api_key_cmd = "pass show api/tokens/openai",
+      })
+    end,
+  },
   {
     "neovim/nvim-lspconfig",
     config = function()

vim/vimrc

@@ -34,7 +34,7 @@ set smartcase                   " Smart case insensitive searching
                                 "/copyright\C    " Case sensitive
                                 "/Copyright\c    " Case insensitive
 
-set tw=79                       "Tetxidth = 2 (use gq to wrap)
+set tw=88                       "Tetxidth = 2 (use gq to wrap)
 
 " Prevent tabs from expanding to spaces in Makefiles
 autocmd FileType make setlocal noexpandtab

zsh/profiles/local.zsh

@@ -10,7 +10,7 @@ cluster_sync () {
         -azP \
         --delete \
         --include=input.dat \
-        --exclude={"input.*","*.tar.gz","*.tgz","*.tbz",tmp/,progs/,old/,".*","*.zip"}
+        --exclude={"input.*","*.tar.gz","*.tgz","*.tbz",.cache/,.dotfiles/,OB/,old/,progs/,tmp,".*","*.zip"}
 }
 
 alias mrv='MarvinSketch $1 2> /dev/null'

zsh/setup.zsh

@@ -2,6 +2,8 @@ source $HOME/.zsh/basic_setup.zsh
 
 source $HOME/.zsh/general_aliases.zsh
 
+source $HOME/.zsh/variables.zsh
+
 source $HOME/.zsh/paths.zsh
 
 source $HOME/.zsh/zplug.zsh

zsh/variables.zsh

@@ -0,0 +1 @@
+#export POETRY_PYPI_TOKEN_PYPI=$(pass show api/tokens/pypi)