iodata
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Add MO-basis RDMs fields
Hi, @PaulWAyers @FarnazH, this is my modification to allow IOData to handle MO-basis RDMs. Thoughts? I will then add a wrapper to PyCI/PySCF and put it in IOData/Scripts, so that we can use IOData with PyCI to run HCI computations.
Codecov Report
Merging #285 (7defb7e) into master (234ab7d) will not change coverage. The diff coverage is
87.50%.
@@ Coverage Diff @@
## master #285 +/- ##
=======================================
Coverage 95.00% 95.00%
=======================================
Files 74 74
Lines 8790 8790
Branches 1213 1213
=======================================
Hits 8351 8351
Misses 191 191
Partials 248 248
| Impacted Files | Coverage Δ | |
|---|---|---|
| iodata/iodata.py | 100.00% <ø> (ø) |
|
| iodata/test/common.py | 96.73% <ø> (ø) |
|
| iodata/formats/fchk.py | 90.51% <75.00%> (ø) |
|
| iodata/test/test_fchk.py | 100.00% <100.00%> (ø) |
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