Set nkpts field in materials.mp_website.MPBuilder.website store

[dwinston]

I patched the production collection to include an nkpts field in each document, which is expected for the "# of K-points" cell of the "Structure Optimization" subsection of the "Calculation Summary" section on a material detail page (see screenshot below).

My procedure for the patch is shown below to indicate how I derived nkpts from currently-built fields.

docs = list(db.materials.find({}, ["task_id", "blessed_tasks"]))
for d in docs:
    d["opt_id"] = d["blessed_tasks"][next(k for k in d["blessed_tasks"]
                                          if "Optimization" in k)]
rv = list(db.tasks.aggregate([
    {"$match": {"task_id": {"$in": [d["opt_id"] for d in docs]}}},
    {"$project": {
        "task_id": 1,
        "firstcalc_kpts": {
            "$arrayElemAt": [
                "$calcs_reversed.input.kpoints",
                -1]
        }
    }},
    {"$project": {
        "task_id": 1,
        "nkpts": {"$size": "$firstcalc_kpts.actual_points"}}},
]))
rv_map = {d["task_id"]: d["nkpts"] for d in rv}

from pymongo import UpdateOne
requests = []
for d in docs:
    requests.append(UpdateOne(
        {"task_ids": d["opt_id"]},
        {"$set": {"nkpts": rv_map[d["opt_id"]]}}
    ))
db_rw.materials.bulk_write(requests, ordered=False)

[mkhorton]

I think this is good information to report. We may want to modify this however so that we report reciprocal density rather than absolute number of k-points, since absolute number is only meaningful if you know both the size of the cell and also the symmetry. It’d be a bit more complex however since this won’t come from an aggregation, though we could build this information into the drone at the analysis step in future.

…

On Tue, Mar 26, 2019 at 09:44, Donny Winston ***@***.***> wrote: I patched the production collection to include an nkpts field in each document, which is expected for the "# of K-points" cell of the "Structure Optimization" subsection of the "Calculation Summary" section on a material detail page (see screenshot below). [image: image] <https://user-images.githubusercontent.com/1497854/55015038-57a4db80-4fa9-11e9-82e6-6590bfa93b18.png> My procedure for the patch is shown below to indicate how I derived nkpts from currently-built fields. docs = list(db.materials.find({}, ["task_id", "blessed_tasks"]))for d in docs: d["opt_id"] = d["blessed_tasks"][next(k for k in d["blessed_tasks"] if "Optimization" in k)] rv = list(db.tasks.aggregate([ {"$match": {"task_id": {"$in": [d["opt_id"] for d in docs]}}}, {"$project": { "task_id": 1, "firstcalc_kpts": { "$arrayElemAt": [ "$calcs_reversed.input.kpoints", -1] } }}, {"$project": { "task_id": 1, "nkpts": {"$size": "$firstcalc_kpts.actual_points"}}}, ])) rv_map = {d["task_id"]: d["nkpts"] for d in rv} — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#83>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AC1rRGeb_M1zvqBwd-pul5GoqYQ20z_1ks5vak1jgaJpZM4cL7H5> .