SOF-7063: new documentation on DFT+U and Hubbard parameter calculation

.gitmodules

@@ -1,3 +1,3 @@
 [submodule "esse"]
 	path = data/esse
-	url = https://github.com/Exabyte-io/exabyte-esse.git
+	url = https://github.com/Exabyte-io/esse.git

README.md

@@ -106,7 +106,7 @@ Leave more than one empty line (2-3) when "coming back" to higher-level header f
 
 #### Admonition Styles
 
-There are multiple [admonition](https://squidfunk.github.io/mkdocs-material/extensions/admonition/) classes available in MKDocs: tip (green), warning (orange), error (red), note (blue), and many others. To insert them in documentation pages, enter them with the following style:
+There are multiple [admonition](https://squidfunk.github.io/mkdocs-material/reference/admonitions/) classes available in MKDocs: tip (green), warning (orange), error (red), note (blue), and many others. To insert them in documentation pages, enter them with the following style:
 
 ```text
 !!!tip "Unused credits"

lang/en/docs/tutorials/dft/electronic/hubbard.json

@@ -0,0 +1,153 @@
+{
+    "descriptionLinks": [
+        "DFT+U and Hubbard parameter Calculation in Quantum Espresso: https://docs.mat3ra.com/tutorials/dft/electronic/hubbard/"
+    ],
+    "description": "In this tutorial, we demonstrate calculation of Hubbard U parameters from the first principles, using Quantum Espresso hp.x implementation of linear response theorem. First we create a workflow unit to run DFT+U calculation, then we add another unit to run hp.x calculation. We have chosen FeO as our material for this example. We first run pw scf calculation using default values U values (1 eV) for Fe 3d and O 2p orbitals. After the job is finished, the obtained Hubbard parameters are shown in the Results tab of our web interface.",
+    "tags": [
+        {
+            "...": "../../../metadata/general.json#/tags"
+        },
+        {
+            "...": "../../../models-directory/dft.json#/tags"
+        },
+        {
+            "...": "../../../software-directory/modeling/quantum-espresso.json#/tags"
+        },
+        "correlation",
+        "Hubbard"
+    ],
+    "title": "Mat3ra Tutorial: DFT+U and Hubbard parameter Calculation in Quantum Espresso",
+    "youTubeCaptions": [
+        {
+            "text": "Tutorial on Hubbard parameter calculation",
+            "startTime": "00:00:00.000",
+            "endTime": "00:00:02.000"
+        },
+        {
+            "text": "First navigate to workflow page and create new workflow",
+            "startTime": "00:00:02.250",
+            "endTime": "00:00:05.500"
+        },
+        {
+            "text": "Expand details pane",
+            "startTime": "00:00:08.000",
+            "endTime": "00:00:09.500"
+        },
+        {
+            "text": "Select Quantum Espresso version 7.2",
+            "startTime": "00:00:10.000",
+            "endTime": "00:00:12.500"
+        },
+        {
+            "text": "Click edit unit",
+            "startTime": "00:00:13.000",
+            "endTime": "00:00:14.000"
+        },
+        {
+            "text": "Expand details and select Hubbard U template",
+            "startTime": "00:00:14.500",
+            "endTime": "00:00:17.500"
+        },
+        {
+            "text": "Close unit modal",
+            "startTime": "00:00:18.000",
+            "endTime": "00:00:19.500"
+        },
+        {
+            "text": "Add new execution unit",
+            "startTime": "00:00:20.000",
+            "endTime": "00:00:22.000"
+        },
+        {
+            "text": "Edit second unit",
+            "startTime": "00:00:23.000",
+            "endTime": "00:00:24.500"
+        },
+        {
+            "text": "Expand details and select HP dot X executable",
+            "startTime": "00:00:26.000",
+            "endTime": "00:00:29.000"
+        },
+        {
+            "text": "Close unit modal",
+            "startTime": "00:00:29.500",
+            "endTime": "00:00:31.000"
+        },
+        {
+            "text": "Let's rename workflow to Hubbard",
+            "startTime": "00:00:31.500",
+            "endTime": "00:00:34.000"
+        },
+        {
+            "text": "Save and exit workflow",
+            "startTime": "00:00:35.000",
+            "endTime": "00:00:37.000"
+        },
+        {
+            "text": "Navigate to jobs page",
+            "startTime": "00:00:41.000",
+            "endTime": "00:00:43.000"
+        },
+        {
+            "text": "Create new job",
+            "startTime": "00:00:45.500",
+            "endTime": "00:00:47.000"
+        },
+        {
+            "text": "Select material",
+            "startTime": "00:00:50.500",
+            "endTime": "00:00:51.500"
+        },
+        {
+            "text": "Here we choose iron oxide",
+            "startTime": "00:00:54.000",
+            "endTime": "00:00:56.500"
+        },
+        {
+            "text": "Select workflow",
+            "startTime": "00:00:59.000",
+            "endTime": "00:00:60.000"
+        },
+        {
+            "text": "Navigate to important settings tab",
+            "startTime": "00:01:07.000",
+            "endTime": "00:01:09.500"
+        },
+        {
+            "text": "Scroll down to Hubbard section",
+            "startTime": "00:01:10.000",
+            "endTime": "00:01:11.500"
+        },
+        {
+            "text": "Add or modify atomic species, orbital, and initial Hubbard U values",
+            "startTime": "00:01:12.000",
+            "endTime": "00:01:16.000"
+        },
+        {
+            "text": "Go to compute tab",
+            "startTime": "00:01:17.000",
+            "endTime": "00:01:18.500"
+        },
+        {
+            "text": "Select at least two cores",
+            "startTime": "00:01:20.500",
+            "endTime": "00:01:22.000"
+        },
+        {
+            "text": "Save and exit job",
+            "startTime": "00:01:22.500",
+            "endTime": "00:01:24.500"
+        },
+        {
+            "text": "Submit job to run calculation",
+            "startTime": "00:01:28.000",
+            "endTime": "00:01:29.250"
+        },
+        {
+            "text": "Once job is complete, Hubbard parameters are shown in results tab",
+            "startTime": "00:01:29.500",
+            "endTime": "00:01:31.000"
+        }
+    ],
+    "youTubeId": "33PykNO8QlQ"
+}

lang/en/docs/tutorials/dft/electronic/hubbard.md

@@ -0,0 +1,98 @@
+# DFT+U and Hubbard parameter calculation in Quantum Espresso
+
+In this tutorial, we demonstrate how to perform DFT+U calculation, followed by
+calculation of Hubbard parameters using Quantum Espresso on our web platform.
+
+## Create DFT+U workflow
+
+First, we need to create PWscf workflow with DFT+U enabled. 
+
+### Add pw.x unit
+
+A PWscf calculation
+(using `pw.x`) is a prerequisite for the Hubbard parameter (using `hp.x`) calculation.
+
+- Navigate to the workflows page from the sidebar and create a new workflow. Expand
+details section and select Quantum Espresso version `7.2` from the drop-down.
+
+![Navigation sidebar](/images/tutorials/hubbard/hubbard-01-navigation-sidebar.webp "Navigation sidebar")
+
+![Select application version and build](/images/tutorials/hubbard/hubbard-02-select-ver-build.webp "Select application version and build")
+
+- Click **Edit** button on the default **pw_scf** workflow unit. Expand the details
+pane in the unit modal, and select **pw_scf_dft_u** flavor/ template. Close the
+unit modal.
+
+![Select executable and flavor](/images/tutorials/hubbard/hubbard-03-select-executable-flavor.webp "Select executable and flavor")
+
+!!!warning
+    Here we follow the latest DFT+U syntax and method introduced in Quantum
+    Espresso version `7.1`. The new template (syntax) **pw_scf_dft_u** is only
+    available to Quantum Espresso version `7.1` or above. If the user would like
+    to use old syntax, please select Quantum Espresso version `7.0` or below
+    and use **pw_scf_dft_u_legacy**.
+
+
+### Add hp.x unit to the workflow
+
+Hubbard parameters can be obtained from the *first principles*. We will use
+Quantum Espresso `hp.x` implementation of Linear Response theorem[^1].
+
+We can add the `hp.x` workflow to the previous PWscf (DFT+U) workflow by adding a new
+execution unit. Click the edit unit button on the second unit, and select `hp.x`
+executable. The `q`-grid for `hp.x` can be modified in the important settings
+tab.
+
+![Add new unit](/images/tutorials/hubbard/hubbard-04-add-new-unit.webp "Add new unit")
+
+
+## Create and submit job
+
+After the above:
+
+- Navigate to the jobs page via the sidebar menu and create a new job.
+- Select material. Here, we have selected FeO. You can import new material from
+banks or upload structure files.
+- Select workflow, here, we select the Hubbard workflow that we just created.
+
+![Select material and workflow](/images/tutorials/hubbard/hubbard-05-select-mat-workflow.webp "Select material and workflow")
+
+- Navigate to **Important Settings** tab, and scroll down to **hubbard**
+section. Here we are able to specify the Hubbard U values specific to atomic
+species and orbital (Hubbard manifold). You can add new or delete a row in the
+Hubbard card.
+
+![Important settings](/images/tutorials/hubbard/hubbard-06-imp-settings.webp "Important settings")
+
+![Edit Hubbard card](/images/tutorials/hubbard/hubbard-07-card-values.webp "Edit Hubbard card")
+
+- Go to **Compute** tab, and select the number of processors and other compute
+parameters.
+
+![Set compute parameters](/images/tutorials/hubbard/hubbard-08-compute-parameters.webp "Set compute parameters")
+
+!!!warning
+    As of 20/Dec/2023, there is a bug in our platform that prevents running MPI
+    jobs in a single processor when the Intel (default) build of Quantum Espresso is
+    used. Please select at least two processors/ cores when using Intel
+    build as a workaround. Alternatively, you may use the GNU build of Quantum
+    Espresso.
+
+- Now, we are ready to submit the job for running the calculation.
+
+![Results](/images/tutorials/hubbard/hubbard-09-result.webp "Results")
+
+Once the job is finished, the Hubbard U values are shown in the **Results** tab.
+
+## Step-by-step screenshare video
+
+In the below animation, we go through an example calculation.
+
+<div class="video-wrapper">
+<iframe class="gifffer" width="100%" height="100%" src="https://www.youtube.com/embed/33PykNO8QlQ" frameborder="0" allow="accelerometer; autoplay; encrypted-media; gyroscope; picture-in-picture" allowfullscreen></iframe>
+</div>
+
+
+## References
+
+[^1]: [HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory, I. Timrov, N. Marzari, M. Cococcioni, Computer Physics Communications, **279**, 108455 (2022)](https://doi.org/10.1016/j.cpc.2022.108455).

lang/en/docs/tutorials/dft/electronic/overview.md

@@ -24,15 +24,21 @@ We review the steps involved in the calculation and visualization of the [Fermi
 
 ## [HSE Calculations](hse-vasp-bg.md)
 
-[In other tutorial](hse-vasp-bg.md), we demonstrate how the use of the hybrid HSE functional can yield more accurate results for the example case of a band-gap computation with [VASP](../../../software-directory/modeling/vasp/overview.md). 
+[In other tutorial](hse-vasp-bg.md), we demonstrate how the use of the hybrid HSE functional can yield more accurate results for the example case of a band-gap computation with [VASP](../../../software-directory/modeling/vasp/overview.md).
 
 A similar Band Gap calculation with Quantum ESPRESSO is [available here](hse-qe-bg.md). And for the Band Structure - in [this tutorial](hse-qe-bs.md).
 
 ## GW Calculations
 
 This [tutorial](gw-vasp-bg.md) illustrates how the results for the Band Gap can be more accurate through the use of the [GW Approximation](../../../models-directory/dft/notes.md#the-gw-approximation).
- 
+
 ## Valence Band Offset
 
 We show how to calculate the [valence band offset](../../../properties-directory/scalar/valence-band-offset.md) for a
 heterostructure using the potential lineup method in [this tutorial](valence-band-offset.md).
+
+## DFT+U calculation and Hubbard Parameters
+
+In [this tutorial](hubbard.md) we show how to perform DFT+U calculation in
+Quantum Espresso. We also show calculation of Hubbard parameters from the
+*first principles*.

mkdocs.yml

@@ -148,6 +148,7 @@ nav:
                 - Electronic density mesh:                 tutorials/dft/electronic/electronic-density-mesh.md
                 - Fermi Surface:                           tutorials/dft/electronic/fermi-surface.md
                 - Valence Band Offset:                     tutorials/dft/electronic/valence-band-offset.md
+                - Hubbard U (QE):                          tutorials/dft/electronic/hubbard.md
             - Vibrational Prop.:
                 - Overview:                              tutorials/dft/vibrational/overview.md
                 - Zero Point Energy:                     tutorials/dft/vibrational/zero-point-energy.md

scripts/video-manager.py

@@ -51,7 +51,7 @@ def get_text_to_speech_api_client():
     """
     Returns TextToSpeech API client.
     """
-    return texttospeech.TextToSpeechClient.from_service_account_file(SERVICE_ACCOUNT_KEY_FILE.name)
+    return texttospeech.TextToSpeechClient.from_service_account_file(SERVICE_ACCOUNT_KEY_FILE)
 
 
 def get_youtube_api_client():