diff --git a/config/chem_runner/config.toml b/config/chem_runner/config.toml index 5506560..432c78b 100644 --- a/config/chem_runner/config.toml +++ b/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" } + diff --git a/config/nvim/lua/custom/plugins.lua b/config/nvim/lua/custom/plugins.lua index 87398c1..21a3df9 100644 --- a/config/nvim/lua/custom/plugins.lua +++ b/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() diff --git a/vim/vimrc b/vim/vimrc index 559be04..a723d99 100755 --- a/vim/vimrc +++ b/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 diff --git a/zsh/profiles/local.zsh b/zsh/profiles/local.zsh index cfce7b8..9f535b2 100644 --- a/zsh/profiles/local.zsh +++ b/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' diff --git a/zsh/setup.zsh b/zsh/setup.zsh index ee4fa4b..4698dd9 100644 --- a/zsh/setup.zsh +++ b/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 $HOME/.zsh/zplug.zsh diff --git a/zsh/variables.zsh b/zsh/variables.zsh new file mode 100644 index 0000000..b209b26 --- /dev/null +++ b/zsh/variables.zsh @@ -0,0 +1 @@ +#export POETRY_PYPI_TOKEN_PYPI=$(pass show api/tokens/pypi)