diff --git a/frontend/templates/frontend/base.html b/frontend/templates/frontend/base.html index 245a764d..a7e712ed 100755 --- a/frontend/templates/frontend/base.html +++ b/frontend/templates/frontend/base.html @@ -182,6 +182,8 @@ Projects Launch + Batch Calculation + Calculations {% if request.user.unseen_calculations > 0 %} {{ request.user.unseen_calculations }} diff --git a/frontend/templates/frontend/batch_calc.html b/frontend/templates/frontend/batch_calc.html new file mode 100644 index 00000000..6840b53a --- /dev/null +++ b/frontend/templates/frontend/batch_calc.html @@ -0,0 +1,13 @@ +{% extends 'frontend/base.html' %} {% load i18n %} {% load static %} {% block extrahead %} +CalcUS - Batch Calculation + + + + + + +{% include 'frontend/batch_form_head.html' %} {% endblock %} {% block content %} {% csrf_token %} + +{% include 'frontend/calc_form_body.html' %} + +{% endblock content %} \ No newline at end of file diff --git a/frontend/templates/frontend/batch_form_body.html b/frontend/templates/frontend/batch_form_body.html new file mode 100644 index 00000000..67ed1228 --- /dev/null +++ b/frontend/templates/frontend/batch_form_body.html @@ -0,0 +1,245 @@ + + + + + Batch Name + + + + + + + + + + + Input files + Charge + Multiplicity + + + + Add Row + + + + + + Fix Parameters + + + + + + + + Solvent + + + + + + + + + + + + + + Solvation Model + + + + GBSA + ALPB + SMD + PCM + CPCM + + + + + + + + + Solvation Radii + + + + SMD18 + Default + UFF + UA0 + UAHF + UAKS + Pauling + Bondi + + + + + + + + + + + + + + Software + + + + + + + + + xtb + ORCA + Gaussian + + + + + + + + + + + + + + Driver + + + + + + + + + xtb + Gaussian + ORCA + Pysisyphus + + + + + + + + + + + + + Calculation Type + + + + + + + + + {% for proc in procs %} + {{ proc.name }} + {% endfor %} + + + + + + + + + + + + + Method + + + + + + + + + GFN2-xTB + GFN1-xTB + GFN0-xTB + GFN-FF + + + + + + + + + + + + + + Functional + + + + + + + + + + + + + + + + + + + + Basis set + + + + + + + + + + + + + + + Submit + + + + + + + + + + + + + + + + + + diff --git a/frontend/templates/frontend/batch_form_head.html b/frontend/templates/frontend/batch_form_head.html new file mode 100644 index 00000000..851882d7 --- /dev/null +++ b/frontend/templates/frontend/batch_form_head.html @@ -0,0 +1,238 @@ +{% load static %} + \ No newline at end of file