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This model is a fixed PS envelope, with this functional form and constant values.
The phases are sampled uniformly.
The constants were fit to agree with explicit water from MD simulations. These…
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This might be a little "stream of conciousness"y.
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From rereading #23 and the definition of `PD_PEAK`, I have two questions:
- Should `PD_PEAK` have a `_pd_peak.diffractogram_id` dataitem?…
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This is a "structured dumping ground" for useful resources that could help refactoring our code base. I think some issues are pretty-well summarized by a teaser for Jason Swett's book ["Growing Large …
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Hello,
I am trying to fit an ACE model to an amorphous covalent material. BFGS is the optimizer used, it works but the convergence is very slow. Is it possible to instruct BFGS / L-BFGS to take a l…
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Discussion came up during #469, and a bit IRL:
Some concerns on the existing Package are not generic enough to be on the Package data model. For example, export reasons such as `gift?` or `sale?` a…
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## 🧰 Task
This is a very old task that has probably come up in many conversations, but I can't find a super relevant issue, so creating a new one.
The `qt_main_window.Window` class is probably one…
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Dear developers and users,
I have fitted a potential using the `mpi` version of gap_fit on Archer2, and tried to validate it comparing to my previously fitted potential (with the same reference dat…
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```
When using Tagging-trunk, Django-trunk and cx_Oracle-4.4.1, I can add tags
when a model is created, but I can't update/delete tags. The tags
originally added with the model instance remain, but ca…
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```
When using Tagging-trunk, Django-trunk and cx_Oracle-4.4.1, I can add tags
when a model is created, but I can't update/delete tags. The tags
originally added with the model instance remain, but ca…
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Core CIF has recently added a few data names for handling more complex datasets that include data collected under different conditions, potentially yielding a variety of structures. These new data nam…