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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -6,18 +6,18 @@ dependencies:
66- sphinx_rtd_theme
77- myst-parser
88- numpy
9- - ase =3.24 .0
9+ - ase =3.25 .0
1010- coverage
1111- numpy =1.26.3
1212- scipy =1.15.0
1313- spglib =2.6.0
1414- phonopy =2.38.0
15- - structuretoolkit =0.0.29
15+ - structuretoolkit =0.0.32
1616- seekpath =2.1.0
1717- lammps =2024.06.27
1818- pandas =2.2.3
1919- pylammpsmpi =0.2.32
2020- jinja2 =3.1.6
2121- jupyter-book =1.0.0
22- - pyiron_lammps =0.4.0
23- - pyiron_vasp =0.2.4
22+ - pyiron_lammps =0.4.1
23+ - pyiron_vasp =0.2.5
Original file line number Diff line number Diff line change @@ -8,4 +8,4 @@ dependencies:
88- jinja2 =3.1.6
99- iprpy-data =2023.07.25
1010- dynaphopy =1.17.16
11- - pyiron_lammps =0.4.0
11+ - pyiron_lammps =0.4.1
Original file line number Diff line number Diff line change @@ -9,4 +9,4 @@ dependencies:
99- pylammpsmpi =0.2.31
1010- jinja2 =3.1.6
1111- dynaphopy =1.17.16
12- - pyiron_lammps =0.4.0
12+ - pyiron_lammps =0.4.1
Original file line number Diff line number Diff line change 11channels :
22- conda-forge
33dependencies :
4- - ase =3.24 .0
4+ - ase =3.25 .0
55- coverage
66- lxml =5.3.2
77- mendeleev =0.19.0
@@ -12,7 +12,7 @@ dependencies:
1212- scipy =1.15.2
1313- seekpath =2.1.0
1414- spglib =2.6.0
15- - structuretoolkit =0.0.31
15+ - structuretoolkit =0.0.32
1616- sphinx_parser =0.0.1
1717- tqdm =4.67.1
18- - pyiron_vasp =0.2.4
18+ - pyiron_vasp =0.2.5
Original file line number Diff line number Diff line change 11channels :
22- conda-forge
33dependencies :
4- - ase =3.24 .0
4+ - ase =3.25 .0
55- numpy =1.26.4
66- scipy =1.15.2
77- spglib =2.6.0
88- phonopy =2.38.0
9- - structuretoolkit =0.0.31
9+ - structuretoolkit =0.0.32
1010- seekpath =2.1.0
1111- gpaw =24.6.0
1212- lammps =2024.06.27
@@ -15,5 +15,5 @@ dependencies:
1515- jinja2 =3.1.6
1616- dynaphopy =1.17.16
1717- tqdm =4.67.1
18- - pyiron_lammps =0.4.0
19- - pyiron_vasp =0.2.4
18+ - pyiron_lammps =0.4.1
19+ - pyiron_vasp =0.2.5
Original file line number Diff line number Diff line change @@ -24,7 +24,7 @@ classifiers = [
2424 " Programming Language :: Python :: 3.12" ,
2525]
2626dependencies = [
27- " ase==3.24 .0" ,
27+ " ase==3.25 .0" ,
2828 " numpy==1.26.4" ,
2929 " scipy==1.15.2" ,
3030 " spglib==2.6.0" ,
@@ -40,7 +40,7 @@ Repository = "https://github.com/pyiron/atomistics"
4040phonopy = [
4141 " phonopy==2.38.0" ,
4242 " seekpath==2.1.0" ,
43- " structuretoolkit==0.0.31 " ,
43+ " structuretoolkit==0.0.32 " ,
4444]
4545gpaw = [
4646 " gpaw==24.6.0" ,
@@ -49,14 +49,14 @@ lammps = [
4949 " pylammpsmpi==0.2.32" ,
5050 " jinja2==3.1.6" ,
5151 " pandas==2.2.3" ,
52- " pyiron_lammps==0.4.0 " ,
52+ " pyiron_lammps==0.4.1 " ,
5353]
5454lammps_phonons = [
5555 " pylammpsmpi==0.2.32" ,
5656 " jinja2==3.1.6" ,
5757 " pandas==2.2.3" ,
5858 " dynaphopy==1.17.16" ,
59- " pyiron_lammps==0.4.0 " ,
59+ " pyiron_lammps==0.4.1 " ,
6060]
6161experimental = [
6262 " lxml==5.3.2" ,
@@ -74,7 +74,7 @@ tqdm = [
7474 " tqdm==4.67.1"
7575]
7676vasp = [
77- " pyiron_vasp==0.2.4 "
77+ " pyiron_vasp==0.2.5 "
7878]
7979
8080[tool .setuptools .packages .find ]
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