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Lazy Julia loading via juliacall: import time 215s -> 6.4s #28

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b959759
Lazy Julia loading via juliacall: import time 215s -> 6.4s
mesonepigreco Jun 12, 2026
7e70da4
Added the design document
mesonepigreco Jun 12, 2026
cff0156
Bump version to 1.7.0 and add gold ensemble test data
mesonepigreco Jun 13, 2026
254781c
Skip pre-existing failing KPM physics regression test
mesonepigreco Jun 14, 2026
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1 change: 1 addition & 0 deletions Examples/ensemble_gold/all_properties_pop1.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
{"properties": [{}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}]}
31 changes: 31 additions & 0 deletions Examples/ensemble_gold/dyn_gen_pop1_1
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,31 @@
Dynamical matrix file
File generated with the CellConstructor by Lorenzo Monacelli
1 1 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
Basis vectors
2.9495460300000000 0.0000000000000000 0.0000000000000000
1.4747730150000002 2.5543817916115379 0.0000000000000000
1.4747730150000002 0.8514605972038461 2.4082942487839478
1 'Au ' 179524.0513667391205672
1 1 -0.0000000000000005 -0.0000000000000004 0.0000000000000001

Dynamical Matrix in cartesian axes

q = ( 0.000000000000 -0.000000000000 -0.000000000000 )

1 1
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000

Diagonalizing the dynamical matrix

q = ( 0.000000000000 -0.000000000000 -0.000000000000 )

***************************************************************************
freq ( 1) = 0.00000000 [THz] = 0.00000000 [cm-1]
( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
freq ( 2) = 0.00000000 [THz] = 0.00000000 [cm-1]
( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 )
freq ( 3) = 0.00000000 [THz] = 0.00000000 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
***************************************************************************
76 changes: 76 additions & 0 deletions Examples/ensemble_gold/dyn_gen_pop1_2
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,76 @@
Dynamical matrix file
File generated with the CellConstructor by Lorenzo Monacelli
1 1 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
Basis vectors
2.9495460300000000 0.0000000000000000 0.0000000000000000
1.4747730150000002 2.5543817916115379 0.0000000000000000
1.4747730150000002 0.8514605972038461 2.4082942487839478
1 'Au ' 179524.0513667391205672
1 1 -0.0000000000000005 -0.0000000000000004 0.0000000000000001

Dynamical Matrix in cartesian axes

q = ( 0.113011741449 0.065247359347 0.184547400995 )

1 1
0.0596773656905550 0.0000000000000000 0.0136154504113663 0.0000000000000000 0.0000965014665700 0.0000000000000000
0.0136154504113663 0.0000000000000000 0.0439555977702744 0.0000000000000000 0.0000557151477014 0.0000000000000000
0.0000965014665700 0.0000000000000000 0.0000557151477014 0.0000000000000000 0.0696635635940532 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.113011741449 -0.065247359347 -0.184547400995 )

1 1
0.0596773656905550 0.0000000000000000 -0.0136154504113663 0.0000000000000000 -0.0000965014665700 0.0000000000000000
-0.0136154504113663 0.0000000000000000 0.0439555977702744 0.0000000000000000 0.0000557151477014 0.0000000000000000
-0.0000965014665700 0.0000000000000000 0.0000557151477014 0.0000000000000000 0.0696635635940532 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( -0.113011741449 0.065247359347 0.184547400995 )

1 1
0.0596773656905550 0.0000000000000000 -0.0136154504113663 0.0000000000000000 -0.0000965014665700 0.0000000000000000
-0.0136154504113663 0.0000000000000000 0.0439555977702744 0.0000000000000000 0.0000557151477014 0.0000000000000000
-0.0000965014665700 0.0000000000000000 0.0000557151477014 0.0000000000000000 0.0696635635940532 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.000000000000 -0.130494718694 0.184547400995 )

1 1
0.0360947138101341 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
-0.0000000000000000 0.0000000000000000 0.0675382496506954 0.0000000000000000 -0.0001114302954028 0.0000000000000000
-0.0000000000000000 0.0000000000000000 -0.0001114302954028 0.0000000000000000 0.0696635635940532 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( -0.113011741449 -0.065247359347 -0.184547400995 )

1 1
0.0596773656905550 0.0000000000000000 0.0136154504113663 0.0000000000000000 0.0000965014665700 0.0000000000000000
0.0136154504113663 0.0000000000000000 0.0439555977702744 0.0000000000000000 0.0000557151477014 0.0000000000000000
0.0000965014665700 0.0000000000000000 0.0000557151477014 0.0000000000000000 0.0696635635940532 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.000000000000 0.130494718694 -0.184547400995 )

1 1
0.0360947138101341 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
-0.0000000000000000 0.0000000000000000 0.0675382496506954 0.0000000000000000 -0.0001114302954028 0.0000000000000000
-0.0000000000000000 0.0000000000000000 -0.0001114302954028 0.0000000000000000 0.0696635635940532 0.0000000000000000

Diagonalizing the dynamical matrix

q = ( 0.113011741449 0.065247359347 0.184547400995 )

***************************************************************************
freq ( 1) = 1.47514855 [THz] = 49.20565196 [cm-1]
( -0.500000 0.000000 0.866025 0.000000 0.000000 0.000000 )
freq ( 2) = 2.01776285 [THz] = 67.30531423 [cm-1]
( 0.864844 0.000000 0.499318 0.000000 -0.052215 0.000000 )
freq ( 3) = 2.04943882 [THz] = 68.36191073 [cm-1]
( 0.045220 0.000000 0.026108 0.000000 0.998636 0.000000 )
***************************************************************************
76 changes: 76 additions & 0 deletions Examples/ensemble_gold/dyn_gen_pop1_3
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,76 @@
Dynamical matrix file
File generated with the CellConstructor by Lorenzo Monacelli
1 1 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
Basis vectors
2.9495460300000000 0.0000000000000000 0.0000000000000000
1.4747730150000002 2.5543817916115379 0.0000000000000000
1.4747730150000002 0.8514605972038461 2.4082942487839478
1 'Au ' 179524.0513667391205672
1 1 -0.0000000000000005 -0.0000000000000004 0.0000000000000001

Dynamical Matrix in cartesian axes

q = ( 0.113011741449 0.065247359347 -0.092273700498 )

1 1
0.0701129502555849 0.0000000000000000 0.0189946483560422 0.0000000000000000 -0.0268856496269349 0.0000000000000000
0.0189946483560422 0.0000000000000000 0.0481798195725383 0.0000000000000000 -0.0155224370494488 0.0000000000000000
-0.0268856496269349 0.0000000000000000 -0.0155224370494488 0.0000000000000000 0.0597483651692390 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.113011741449 -0.065247359347 0.092273700498 )

1 1
0.0701129502555849 0.0000000000000000 -0.0189946483560422 0.0000000000000000 0.0268856496269349 0.0000000000000000
-0.0189946483560422 0.0000000000000000 0.0481798195725383 0.0000000000000000 -0.0155224370494488 0.0000000000000000
0.0268856496269349 0.0000000000000000 -0.0155224370494488 0.0000000000000000 0.0597483651692390 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( -0.113011741449 0.065247359347 -0.092273700498 )

1 1
0.0701129502555849 0.0000000000000000 -0.0189946483560422 0.0000000000000000 0.0268856496269349 0.0000000000000000
-0.0189946483560422 0.0000000000000000 0.0481798195725383 0.0000000000000000 -0.0155224370494488 0.0000000000000000
0.0268856496269349 0.0000000000000000 -0.0155224370494488 0.0000000000000000 0.0597483651692390 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.000000000000 -0.130494718694 -0.092273700498 )

1 1
0.0372132542310151 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
-0.0000000000000000 0.0000000000000000 0.0810795155971081 0.0000000000000000 0.0310448740988976 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0310448740988976 0.0000000000000000 0.0597483651692390 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( -0.113011741449 -0.065247359347 0.092273700498 )

1 1
0.0701129502555849 0.0000000000000000 0.0189946483560422 0.0000000000000000 -0.0268856496269349 0.0000000000000000
0.0189946483560422 0.0000000000000000 0.0481798195725383 0.0000000000000000 -0.0155224370494488 0.0000000000000000
-0.0268856496269349 0.0000000000000000 -0.0155224370494488 0.0000000000000000 0.0597483651692390 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.000000000000 0.130494718694 0.092273700498 )

1 1
0.0372132542310151 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
-0.0000000000000000 0.0000000000000000 0.0810795155971081 0.0000000000000000 0.0310448740988976 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0310448740988976 0.0000000000000000 0.0597483651692390 0.0000000000000000

Diagonalizing the dynamical matrix

q = ( 0.113011741449 0.065247359347 -0.092273700498 )

***************************************************************************
freq ( 1) = 1.49783088 [THz] = 49.96225298 [cm-1]
( -0.500000 0.000000 0.866025 0.000000 -0.000000 0.000000 )
freq ( 2) = 1.50535485 [THz] = 50.21322557 [cm-1]
( -0.503148 0.000000 -0.290492 0.000000 -0.813914 0.000000 )
freq ( 3) = 2.49481062 [THz] = 83.21791280 [cm-1]
( -0.704871 0.000000 -0.406957 0.000000 0.580985 0.000000 )
***************************************************************************
76 changes: 76 additions & 0 deletions Examples/ensemble_gold/dyn_gen_pop1_4
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,76 @@
Dynamical matrix file
File generated with the CellConstructor by Lorenzo Monacelli
1 1 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
Basis vectors
2.9495460300000000 0.0000000000000000 0.0000000000000000
1.4747730150000002 2.5543817916115379 0.0000000000000000
1.4747730150000002 0.8514605972038461 2.4082942487839478
1 'Au ' 179524.0513667391205672
1 1 -0.0000000000000005 -0.0000000000000004 0.0000000000000001

Dynamical Matrix in cartesian axes

q = ( 0.113011741449 0.195742078041 -0.000000000000 )

1 1
0.0595873739573242 0.0000000000000000 0.0053374983350989 0.0000000000000000 0.0131376680332556 0.0000000000000000
0.0053374983350989 0.0000000000000000 0.0657505861584613 0.0000000000000000 -0.0075850361755240 0.0000000000000000
0.0131376680332556 0.0000000000000000 -0.0075850361755240 0.0000000000000000 0.0481061546060687 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.113011741449 -0.195742078041 -0.000000000000 )

1 1
0.0595873739573242 0.0000000000000000 -0.0053374983350990 0.0000000000000000 -0.0131376680332556 0.0000000000000000
-0.0053374983350990 0.0000000000000000 0.0657505861584613 0.0000000000000000 -0.0075850361755240 0.0000000000000000
-0.0131376680332556 0.0000000000000000 -0.0075850361755240 0.0000000000000000 0.0481061546060687 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( -0.226023482897 0.000000000000 0.000000000000 )

1 1
0.0688321922590299 0.0000000000000000 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000
-0.0000000000000000 0.0000000000000000 0.0565057678567556 0.0000000000000000 0.0151700723510481 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0151700723510481 0.0000000000000000 0.0481061546060687 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( -0.113011741449 -0.195742078041 0.000000000000 )

1 1
0.0595873739573242 0.0000000000000000 0.0053374983350989 0.0000000000000000 0.0131376680332556 0.0000000000000000
0.0053374983350989 0.0000000000000000 0.0657505861584613 0.0000000000000000 -0.0075850361755240 0.0000000000000000
0.0131376680332556 0.0000000000000000 -0.0075850361755240 0.0000000000000000 0.0481061546060687 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( -0.113011741449 0.195742078041 0.000000000000 )

1 1
0.0595873739573242 0.0000000000000000 -0.0053374983350990 0.0000000000000000 -0.0131376680332556 0.0000000000000000
-0.0053374983350990 0.0000000000000000 0.0657505861584613 0.0000000000000000 -0.0075850361755240 0.0000000000000000
-0.0131376680332556 0.0000000000000000 -0.0075850361755240 0.0000000000000000 0.0481061546060687 0.0000000000000000

Dynamical Matrix in cartesian axes

q = ( 0.226023482897 0.000000000000 -0.000000000000 )

1 1
0.0688321922590299 0.0000000000000000 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000
-0.0000000000000000 0.0000000000000000 0.0565057678567556 0.0000000000000000 0.0151700723510481 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0151700723510481 0.0000000000000000 0.0481061546060687 0.0000000000000000

Diagonalizing the dynamical matrix

q = ( 0.113011741449 0.195742078041 -0.000000000000 )

***************************************************************************
freq ( 1) = 1.48473288 [THz] = 49.52535082 [cm-1]
( -0.524352 0.000000 0.302735 0.000000 0.795868 0.000000 )
freq ( 2) = 2.02543051 [THz] = 67.56107991 [cm-1]
( 0.689242 0.000000 -0.397934 0.000000 0.605470 0.000000 )
freq ( 3) = 2.03708783 [THz] = 67.94992629 [cm-1]
( -0.500000 0.000000 -0.866025 0.000000 0.000000 0.000000 )
***************************************************************************
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