Engine behaviors and known issues: ID index

Engine behaviors

ID	Engine	Title	Status
EB-01	GSAS-II	GSAS-II uses its own special-position tolerance	handled
EB-02	GSAS-II	A coordinate next to a cell edge gets a wrong multiplicity	handled
EB-03	GSAS-II	Origin choice 1 is silently ignored	handled
EB-04	GSAS-II	A rhombohedral symbol means hexagonal axes unless it ends in R	handled
EB-05	GSAS-II	Some site symmetries cannot be named, and refining them crashes	handled
EB-06	GSAS-II	A fixed cell is not checked against its symmetry	handled
EB-07	GSAS-II	Uij site-symmetry constraints apply only while refining	handled
EB-08	TOPAS	TOPAS compares positions within 1e-15	handled
EB-09	TOPAS	Cell values are used as given	handled
EB-10	TOPAS	The adps keyword applies the Uij constraints	handled
EB-11	TOPAS	A bare two-origin symbol is origin choice 1	handled
EB-12	easydiffraction	CrysPy rationalizes and snaps coordinates	handled
EB-13	all engines	gemmi strips the charge from an element symbol	handled
EB-20	GSAS-II	Any occupancy is accepted	handled
EB-21	TOPAS	Occupancy is limited per iteration	handled
EB-22	easydiffraction	Occupancy outside [0, 1] is refused	handled
EB-23	easydiffraction	CrysFML ignores anisotropic ADPs	handled
EB-24	TOPAS	TOPAS’s isotropic ADP is beq, not Uiso	handled
EB-25	all engines	Each engine spells ions its own way	handled
EB-30	GSAS-II	Parameter limits apply only after all cycles	handled
EB-31	GSAS-II	Cell limits act on the reciprocal metric	handled
EB-32	GSAS-II	Refinement messages are only printed and stored	warned
EB-33	GSAS-II	The parameter count includes parameters dropped as singular	warned
EB-34	GSAS-II	The background-peak width is a variance	handled
EB-35	GSAS-II	Background peaks are evaluated with silent floors	handled
EB-36	GSAS-II	A new project adds broadening and background you did not ask for	warned
EB-37	GSAS-II	SH/L and Peak List widths are floored silently	handled
EB-38	GSAS-II	A peak outside the fit window makes the peak fit fail with a bare TypeError	handled
EB-39	GSAS-II	Exported peak widths use other units, and some formulas are wrong	handled
EB-40	GSAS-II	Some 2-fold sites in R32, R-3m and R-3c are misread	handled
EB-41	GSAS-II	Some spellings are not found, and two settings are read as another	handled
EB-42	easydiffraction	A space group is a short name plus a setting code	handled
EB-43	TOPAS	A bare rhombohedral symbol means hexagonal axes	handled
EB-44	GSAS-II	GSAS-II rewrites phase names	handled
EB-45	easydiffraction	Atom labels are restricted and datablock names lowercased	handled
EB-46	easydiffraction	Negative ADPs are refused at input	handled
EB-47	easydiffraction	easydiffraction applies site symmetry itself	handled
EB-48	easydiffraction	An environment variable can turn errors into log messages	handled
EB-49	TOPAS	Two parameters with the same name are one parameter	handled
EB-50	all engines	A Uaniso that is not positive definite is used as given	warned
EB-51	GSAS-II	Negative ADPs are carried and refined	documented
EB-52	GSAS-II	GOF has two meanings, and R values are capped at 100 %	handled
EB-53	GSAS-II	Single-peak fitting ignores some refine flags silently	handled
EB-54	GSAS-II	GSAS-II fits one point past the upper limit	handled
EB-55	TOPAS	TCHZ takes the absolute value of its Gaussian term	documented
EB-56	TOPAS	PVII_Peak_Type differs from the Technical Reference	documented
EB-57	TOPAS	CS and Strain terms are not sizes or strains	handled
EB-58	TOPAS	Keywords and macros carry default limits	handled
EB-59	TOPAS	TOPAS fits the points nearest its limits	handled
EB-60	TOPAS	tc.exe gives the same exit code on success and failure	handled
EB-61	TOPAS	TOPAS 6 cannot output the fit’s background	warned
EB-62	TOPAS	The limit markers TOPAS writes are unreliable	handled
EB-63	TOPAS	A non-finite term silently zeroes a phase	warned
EB-64	TOPAS	An emission line with lg alone crashes TOPAS 6	handled
EB-65	TOPAS	The independent-parameter count works but is undocumented	warned
EB-66	TOPAS	An xo_Is peak loses part of its value at the last fitted point	documented
EB-67	TOPAS	tc.exe carries no version metadata	handled
EB-68	TOPAS	Some settings have no TOPAS symbol, and three are misread	handled
EB-69	TOPAS	A negative TCHZ Lorentzian part is computed as written	handled
EB-70	easydiffraction	Only the handed points are calculated	documented
EB-71	easydiffraction	Unbounded sides get physical limits, and starts are moved silently	handled
EB-72	easydiffraction	The ASCII data reader rounds 2θ to 4 decimals	handled
EB-73	easydiffraction	A σ below 1e-4 becomes 1.0 silently	handled
EB-74	easydiffraction	Wyckoff positions are detected when the structure is built, never during a fit	handled
EB-75	easydiffraction	The X-ray corrections easydiffraction models, and its polarization	handled
EB-76	easydiffraction	The two calculators compute different peak types	handled
EB-77	easydiffraction	CrysPy computes some special positions wrongly	handled
EB-78	easydiffraction	CrysFML’s integrated intensities drift with angle	documented
EB-79	easydiffraction	CrysFML reports no reflection list	warned
EB-80	easydiffraction	Each calculator misreads some settings	handled
EB-81	easydiffraction	A parameter without effect gets no ESD	warned
EB-82	easydiffraction	Importing easydiffraction queries PyPI	documented
EB-83	easydiffraction	CrysPy resets the unique angle of some monoclinic cells to 90°	handled
EB-84	easydiffraction	CrysPy crashes on 53 settings	handled
EB-85	TOPAS	TOPAS 6 exposes no convergence signal	documented
EB-86	easydiffraction	A refined Uij can land in the wrong atom’s column	handled
EB-87	easydiffraction	Negative peak widths give a wrong pattern without a message	handled
EB-88	all engines	A symmetric profile shifts the refined cell	documented
EB-89	easydiffraction	The CIF loop cannot read exponent notation	handled
EB-90	easydiffraction	CrysFML refinements depend on their starting values	warned
EB-91	easydiffraction	Negative measured intensities are refused	handled
EB-92	GSAS-II	A peak fit fills no covariance block	handled
EB-93	easydiffraction	On the temperature series, easydiffraction refines La’s Uiso low	documented
EB-94	GSAS-II	An ion in CIF spelling is read as hydrogen	handled
EB-95	easydiffraction	An ion CrysPy has no form factor for becomes the neutral atom	handled
EB-96	easydiffraction	CrysFML computes neutral atoms only	handled
EB-97	easydiffraction	Preferred orientation reaches CrysPy only, under the right key	handled
EB-98	easydiffraction	CrysPy’s March correction is Dollase’s times r^1.5	documented
EB-99	GSAS-II	An aborted refinement keeps a worthless pattern	handled

Known issues

ID	Applies to	Title	Status
KI-01	core	A cell that breaks its space group is refused	resolved
KI-02	gsasii	A partly refined GSAS-II cell group is refused	resolved
KI-03	core, gsasii	Site symmetry and multiplicity are derived and checked	resolved
KI-04	core	Every result carries an output recipe and per-parameter dispositions	resolved
KI-05	gsasii	GSAS-II refinement failures raise, with the console text attached	resolved
KI-06	gsasii	GSAS-II recipes have no parameter bounds	accepted
KI-07	core, gsasii	The space-group setting is stated, never inferred	resolved
KI-08	docs build	The docs build treats every warning as an error	resolved
KI-09	—	Withdrawn	withdrawn
KI-10	GSAS-II server	Stopping an unresponsive GSAS-II server escalates to a forced kill on every platform	resolved
KI-11	GSAS-II server	A server whose state directory is deleted keeps running unseen	accepted
KI-12	GSAS-II server	The GSAS-II server returns output files inside its response	resolved
KI-13	installation	Engine dispatch depends on install-time entry-point metadata	resolved
KI-14	GSAS-II server	The GSAS-II server is private to the user who started it	resolved
KI-15	examples	Four example references refine unphysical values, so their output recipes are invalid	accepted
KI-16	topas	TOPAS execution is verified on TOPAS 6	resolved
KI-17	core	A split atom’s occupancy is not checked against its coinciding images	accepted
KI-18	core	A coordinate that refines close to a special position is reported only through the output recipe	accepted
KI-19	GSAS-II server	The GSAS-II server keeps running until it is stopped	open
KI-20	GSAS-II server	The GSAS-II server’s state directory must be on this computer’s own disk	open
KI-21	GSAS-II server	gsas-server stop can read a leftover process ID in a narrow race	open