add GPAW

[dellelce]

• Make sure all components are downloaded
• Make sure all components build

GPAW is python based so this build needs python installed as well.

old (based on shell scripts) build:

(gpawenv) /app/httpd # gpaw info
python-3.8.5             /app/gpaw/gpawenv/bin/python3
gpaw-20.1.0              /app/gpaw/gpawenv/lib/python3.8/site-packages/gpaw/
ase-3.20.1               /app/gpaw/gpawenv/lib/python3.8/site-packages/ase/
numpy-1.19.1             /app/gpaw/gpawenv/lib/python3.8/site-packages/numpy/
scipy-1.5.2              /app/gpaw/gpawenv/lib/python3.8/site-packages/scipy/
libxc-2.x.y
_gpaw                    /app/gpaw/gpawenv/lib/python3.8/site-packages/_gpaw.cpython-38-x86_64-linux-gnu.so
parallel                 no
MPI enabled              no
scalapack                no (MPI unavailable)
Elpa                     no (MPI unavailable)
FFTW                     no
libvdwxc                 no
PAW-datasets             1: /app/gpaw/datasets

MPI not enabled.  Check parallel configuration with: gpaw -P1 info

[dellelce]

Components table:

Component	srcget	Downloads?	Profile?	Builds
libxc	Ok	April 2024: 6.2.2
FFTW	Ok	April 2024: 3.3.10
scalapack	Ok	April 2024: 2.2.0
Elga	Fail	N/A
libvdwxc	Ok	April 2024: 0.4.0

• elga: not sure what it is and can't find any reference in the source as of 23 April 2024

[dellelce]

Build on dev environment fails today (23 April 2024) probably because of old gcc:

/root/projects/gpaw/mkit-runs/230424/mkit_workdir/src_1035_230424/libxc/libxc-6.2.2/src/util.c:921:7: error: 'for' loop initial declarations are only allowed in C99 mode
       for(int j=0; j<=k-jj; j++) {
       ^