Could this be leftover and unneeded? I'd think the block above could catch and define this.

Should fisapt0-d4 work?

I have added a test for fsapt-d4 under ./tests/fsapt-d4 following similar tests of ./tests/fsapt-terms and /tests/fsaptd-terms.

is this output.ref old (s9=1, ATM) and should be regenerated?

I have updated the output.ref to be from the most recent updates. I have an evaluation for regular fisapt0-d4 (atm) and fisapt0-d4bj2b (no atm), so there are two locations where the HF-D4 information is printed. I believe you are looking for the second energy call. Would you prefer these two energy calls to be broken into two different tests, or could it be left as one test?

sure, fine to leave as one test. I just spotted the ATM, recalled the changes we had made, and wanted to check with you.

this test dir needs a test_input.py file and make sure it has the using(dftd4) (approximate syntax) in it.

I setup the tests/fsapt-d4/test_input.py to be similar to the tests/fsaptd-terms/test_input.py, switching the uusing from dftd3 to dftd4.

thanks, did this get pushed?

are these checks so loose (0.01) for a reason?

This compare_values tolerance is copied over from the tests/fsaptd-terms/test_input.py test for I believe that processing the fsapt values lowers the relevant precision. I have attached the snippet from fsaptd-terms below:

import os
import sys
import subprocess

os.chdir('fsapt')
with open('fA.dat', 'w') as fA: fA.write("MethylA 1 2 3 4 5")
with open('fB.dat', 'w') as fB: fB.write("MethylB 6 7 8 9 10")
subprocess.run([sys.executable, os.path.join('..', 'fsapt.py')], check=True)

fEnergies = {}
fkeys = ['fEelst', 'fEexch', 'fEindAB', 'fEindBA', 'fEdisp', 'fEedisp', 'fEtot']    #TEST 

with open('fsapt.dat', 'r') as fsapt:                                    #TEST
    Energies = [float(x) for x in fsapt.readlines()[-2].split()[2:]]     #TEST

for pair in zip(fkeys,Energies):            #TEST
    fEnergies[pair[0]] = pair[1] #TEST

fEref = {               #TEST
    'fEelst' : -0.002,  #TEST 
    'fEexch' :  0.000,  #TEST  
    'fEindAB': -0.000,  #TEST 
    'fEindBA': -0.000,  #TEST 
    'fEdisp' :  0.000,  #TEST 
    'fEedisp': -0.033,  #TEST 
    'fEtot'  : -0.036}  #TEST

for key in fkeys:                                      #TEST
    compare_values(fEref[key], fEnergies[key], 2, key) #TEST                  

sure, fine to leave as one test. I just spotted the ATM, recalled the changes we had made, and wanted to check with you.