v1.4.1

1.4.1 (2023-01-30)

🐛 Fixes

• redirect on request refusal, better finding for conda executable on run (6478efe)

v1.4.0

1.4.0 (2023-01-25)

✨ Features

• moved from smtplib to flask-mail, and custom mail templates (d2b7812)

🐛 Fixes

• missing flask-mail dep (88430b0)

v1.3.0

1.3.0 (2023-01-11)

🧹 Chore

• remove unneeded file (cb159ca)
• remove unneeded libs (eba412c)
• show apt install output (a465855)

✨ Features

• send email when dynamic ended succesfully (baf3df3)

🐛 Fixes

• show app version, remove unused imports (d116bcc)

v1.2.0

1.2.0 (2023-01-03)

🔁 CI

• fix run condition (d5740c4)

✨ Features

• download xtc, visual status of dynamic at home page, form validation and more (4943481)
• dynamic execution cancelling (e9fdc1c)
• each unique dynamic now is in its own folder (41027cd)
• ngl, navbar and dynamic progress now are components. About page with images of current Devs, translations updated and revised. (c4ba672)
• refactored prodrg generator (6c358ed)

🧹 Chore

• drop gromacs auto install (1efd138)
• move mdpfiles to static folder (a92e243)
• refactor: APO generator refactored to execute only one write operation (6c5d98a)
• remove lig.gro/pdb name from dynamic name (6a5f47d)
• remove unused file (8c5a1c9)
• updated docs (a4ec4c0)
• updated readme (9c2ebfb)
• updated readme (8706c5b)
• updated translations (0dbbeef)

🐛 Fixes

• apo generator echo value (b7f311d)
• auto install (9df5428)
• auto install config request (e62e373)
• cancel button should not be visible in completed dynamics (cae5cc6)
• cancel button visibility condition (2ac41cd)
• change apo trjconv params (a666e5b)
• commands download, log generation, trjconv echo (129015e)
• delete user dynamics on admin area (9e09672)
• doesn't delete 'executing' and 'log_dir' files when ending (268fd7b)
• en translations (f9a205f)
• executing dynamics admin page (c9499ae)
• fixes in various parts of the app (aac2b82)
• md_pr.mdp modification (fa5f98c)
• md_pr.mdp with wrong value again (94ec5a7)
• mdp download now uses most recent files versions (0575365)
• not updating window when starting dynamic (ca5f540)

v1.1.0

1.1.0 (2022-12-14)

✨ Features

• drop jsmol in favor of ngl (#10) (df49aea)

v1.0.0

1.0.0 (2022-12-14)

🧹 Chore

• add missing help description (e3dae9d)
• update readme (6c57ef9)

🐛 Fixes

• add missing parameter (7db6d12)
• adicionada biblioteca faltante e corrigido caminho de instalação do GROMACS em distribuições Debian (b8f6b38)
• another dep fix (1087928)
• another dep fix (7043efd)
• another dep fix (079c4a2)
• broken dynamic info (b21a456)
• calling script from wrong directory (8e7435c)
• comandos escritos errados após o mdrun (a28077c)
• corrigido comportamento da tela de progressao da dinamica, adicionados novos campos de forca para a acpype (827b3aa)
• corrigido erro de redirecionamento nas dinamicas ACPYPE (8d4f7ad)
• corrigido nível de permissão para executar o servidor de produção (4d6f42b)
• corrigindo email do destinatario (35c932f)
• deps ver (2d4dbb0)
• desmarca a opção de calcular com dupla precisão. temporariamentr desabilitada (8b7b12f)
• dinamica prodrg faltando um parametro no comando grompp (627c508)
• disable base env activation by default (e5b994e)
• durante a instalação não compilar o GROMACS caso encontre algum dos binários dele, gmx ou gmx_d (ecba303)
• erro de permissão na virtualenv (07a8432)
• faltando tradução análise MD (962ebdc)
• faltando tradução da análise MD (9f1e048)
• fechando corretamente os arquivos abertos (6757f55)
• geração de comando errada, diminuido valor do nsteps e adicionado a medida da distancia entre a proteina e a borda da caixa (7806b0c)
• gnerate secret key on install (20ce54a)
• instalacao do python3.7 no archlinux (f4f4aa9)
• install on arch linux (809a24f)
• install script improved (c3836f2)
• install.sh não funcionava em debian/ubuntu (da75f85)
• mdp files download (a055451)
• moving config initialization (f4c9062)
• moving config initialization (7c67965)
• porta em produção (f39fe76)
• remove gcc10 da lista de dependencias do gromacs (12eb18b)
• run: auto install not prompting for values (b02bffb)
• running pip install virtualenv without sudo (abf0494)
• tela de minhas dinamicas quebradas por conta da data (228f636)
• upload de arquivo quebrado na enzima APO (8f726eb)
• use curl instead of wget (d54daa8)
• verifica e pula a compilação do gromacs se jpa estiver instalado (590240a)
• virtualenv não estava sendo inicializado corretamente (8211ca0)
• works flawlessly (1733a21)

✨ Features

• add gpu installation support (e04a623)
• add link to recommended example molecule (e1d3fd0)
• add page title for each page and updated analytics gtag (516e978)
• adicionado favicon (1b96fb1)
• adicionado outro step na lista de execução de dinamicas (bcf22f6)
• administrator and no-reply email on OS enviroment instead of plaintext (d75532d)
• coloring installer (bd7635a)
• do not recreate visualdynamics conda environment (3bfb3ca)
• dynamics: added jsmol (#9) (5c8a1e5)
• envia email a cada requisição de cadastro bem sucedida (5429ce3)
• finished one line install (1cfb1a0)
• hide most part of build info during installation (27851b8)
• instalação do gromacs pulada se já instalado (9288a70)
• install reescrito, dependências atualizadas, suporte ao python 3.10 (d24da7c)
• migrate to miniconda (8e64626)
• modularizaçao do app seguindo o conceito de blueprints do flask (e339545)
• servidor WSGI para produção adicionado, evitar usar flask run em produção (72ce1fd)
• starting one line install script (38ad717)
• update to fontawesome 6 self hosted (7f7564c)
• video explicativo para dinamica acpype (8a30a43)

🔁 CI

• add missing dep (bb54157)
• fix packager once again (95f0c8d)
• fix using wrong packager (47f2b98)
• remove unneeded yarn files (80c97fd)
• trying auto-release ([3d8e293](https:/...