Project creation

In this example, we create a Project from scratch

import spectrochempy as scp

Let’s assume we have three subproject to group in a single project

proj = scp.Project(
    # subprojects
    scp.Project(name="P350", label=r"$\mathrm{M_P}\,(623\,K)$"),
    scp.Project(name="A350", label=r"$\mathrm{M_A}\,(623\,K)$"),
    scp.Project(name="B350", label=r"$\mathrm{M_B}\,(623\,K)$"),
    # attributes
    name="project_1",
    label="main project",
)

assert proj.projects_names == ["P350", "A350", "B350"]

Add for example two datasets to the A350 subproject.

ir = scp.NDDataset([1.1, 2.2, 3.3], coords=[[1, 2, 3]])
print(ir)
tg = scp.NDDataset([1, 3, 4], coords=[[1, 2, 3]])
print(tg)
proj.A350["IR"] = ir
proj.A350["TG"] = tg

NDDataset: [float64] unitless (size: 3)
NDDataset: [float64] unitless (size: 3)

Members of the project or attributes are easily accessed:

print(proj.A350)
print(proj)
print(proj.A350.label)
print(proj.A350.TG)

Project A350:
    ⤷ IR (dataset)
    ⤷ TG (dataset)
Project project_1:
    ⤷ P350 (sub-project)    ⤷ A350 (sub-project)
       ⤷ IR (dataset)
       ⤷ TG (dataset)    ⤷ B350 (sub-project)
$\mathrm{M_A}\,(623\,K)$
NDDataset: [float64] unitless (size: 3)

Save this project

proj.save()

PosixPath('/home/runner/work/spectrochempy/spectrochempy/spectrochempy/examples/project/project_1.pscp')

RELOAD the project from disk as newproj

newproj = scp.Project.load("project_1")
print(newproj)

assert str(newproj) == str(proj)
assert newproj.A350.label == proj.A350.label

Project project_1:
    ⤷ P350 (sub-project)    ⤷ A350 (sub-project)
       ⤷ IR (dataset)
       ⤷ TG (dataset)    ⤷ B350 (sub-project)

Now we add a script to the original proj

script_source = """
set_loglevel(INFO)
info_('samples contained in the project are:%s'%proj.projects_names)
"""

proj["print_info"] = scp.Script("print_info", script_source)
print(proj)
print("*******************************************")

Project project_1:
    ⤷ P350 (sub-project)    ⤷ A350 (sub-project)
       ⤷ IR (dataset)
       ⤷ TG (dataset)    ⤷ B350 (sub-project)    ⤷ print_info (script)
*******************************************

save but do not change the original data

proj.save(overwrite_data=False)

PosixPath('project_1.pscp')

RELOAD it

newproj = scp.Project.load("project_1")
print(newproj)

Project project_1:
    ⤷ P350 (sub-project)    ⤷ A350 (sub-project)
       ⤷ IR (dataset)
       ⤷ TG (dataset)    ⤷ B350 (sub-project)    ⤷ print_info (script)

Execute a script

scp.run_script(newproj.print_info)

Another way to do the same thing is ith the following syntax (which may seem simpler

newproj.print_info()

Finally lets use a more useful script

script_source_2 = """
proj.A350.TG.plot_scatter(title='my scatter plot')
#show()
"""
proj["tgscatter"] = scp.Script("tgscatter", script_source_2)

proj.tgscatter()

This ends the example ! The following line can be uncommented if no plot shows when running the .py script

scp.show()