pack-mm 0.0.20__tar.gz → 0.0.21__tar.gz

Sign up to get free protection for your applications and to get access to all the features.
Files changed (11) hide show
  1. {pack_mm-0.0.20 → pack_mm-0.0.21}/PKG-INFO +10 -10
  2. {pack_mm-0.0.20 → pack_mm-0.0.21}/README.md +9 -9
  3. {pack_mm-0.0.20 → pack_mm-0.0.21}/pyproject.toml +1 -1
  4. {pack_mm-0.0.20 → pack_mm-0.0.21}/LICENSE +0 -0
  5. {pack_mm-0.0.20 → pack_mm-0.0.21}/pack_mm/__init__.py +0 -0
  6. {pack_mm-0.0.20 → pack_mm-0.0.21}/pack_mm/cli/packmm.py +0 -0
  7. {pack_mm-0.0.20 → pack_mm-0.0.21}/pack_mm/core/core.py +0 -0
  8. {pack_mm-0.0.20 → pack_mm-0.0.21}/tests/__init__.py +0 -0
  9. {pack_mm-0.0.20 → pack_mm-0.0.21}/tests/test_core.py +0 -0
  10. {pack_mm-0.0.20 → pack_mm-0.0.21}/tests/test_packmm.py +0 -0
  11. {pack_mm-0.0.20 → pack_mm-0.0.21}/tests/utils.py +0 -0
{pack_mm-0.0.20 → pack_mm-0.0.21}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: pack-mm
3
- Version: 0.0.20
3
+ Version: 0.0.21
4
4
  Summary: packing materials and molecules in boxes using for machine learnt interatomic potentials
5
5
  Author: Alin M. Elena
6
6
  Classifier: Programming Language :: Python
@@ -61,7 +61,7 @@ or install the lates
61
61
 
62
62
  ```
63
63
 
64
- ![](examples/pics/UiO66water.png)
64
+ ![](examples/pics/UiO66water.webp)
65
65
 
66
66
  ### Zeolite in cylindrical channel
67
67
 
@@ -72,7 +72,7 @@ or install the lates
72
72
 
73
73
  ```
74
74
 
75
- ![](examples/pics/MFIwater.png)
75
+ ![](examples/pics/MFIwater.webp)
76
76
 
77
77
  ### NaCl on surface
78
78
 
@@ -81,7 +81,7 @@ or install the lates
81
81
 
82
82
  ```
83
83
 
84
- ![](examples/pics/NaClwater.png)
84
+ ![](examples/pics/NaClwater.webp)
85
85
 
86
86
  ### MOF ellipsoid
87
87
 
@@ -93,7 +93,7 @@ packmm --system examples/data/Cu2L.cif --molecule examples/data/Ethanol.xyz --nm
93
93
 
94
94
  ```
95
95
 
96
- !()[examples/pics/Cu2L-ethanol.png]
96
+ ![](examples/pics/Cu2L-ethanol.webp)
97
97
 
98
98
  ``` bash
99
99
 
@@ -102,7 +102,7 @@ packmm --system Cu2L-ethanol.cif --molecule H2O --nmols 10 --where ellipsoid --
102
102
 
103
103
  ```
104
104
 
105
- !()[examples/pics/Cu2l-ethanol-water.png]
105
+ ![](examples/pics/Cu2l-ethanol-water.webp)
106
106
 
107
107
  ### Liquid water
108
108
 
@@ -113,7 +113,8 @@ packmm --molecule H2O --nmols 33 --where anywhere --cell-a 10.0 --cell-b 10.0
113
113
 
114
114
  ```
115
115
 
116
- !()[examples/pics/water.png]
116
+ ![](examples/pics/water.webp)
117
+
117
118
  ### interstitials
118
119
 
119
120
  ```bash
@@ -124,13 +125,12 @@ packmm --system Pd-super.cif --molecule H2 --nmols 50 --where anywhere --mode
124
125
 
125
126
  before optimisation
126
127
 
127
- !()[examples/pics/Pd-H2-noopt.png]
128
+ ![](examples/pics/Pd-H2-noopt.webp)
128
129
 
129
130
 
130
131
  after optimisation
131
132
 
132
- !()[examples/pics/Pd-H2.png]
133
-
133
+ ![](examples/pics/Pd-H2.webp)
134
134
 
135
135
 
136
136
  ### full list of options
{pack_mm-0.0.20 → pack_mm-0.0.21}/README.md RENAMED
@@ -40,7 +40,7 @@ or install the lates
40
40
 
41
41
  ```
42
42
 
43
- ![](examples/pics/UiO66water.png)
43
+ ![](examples/pics/UiO66water.webp)
44
44
 
45
45
  ### Zeolite in cylindrical channel
46
46
 
@@ -51,7 +51,7 @@ or install the lates
51
51
 
52
52
  ```
53
53
 
54
- ![](examples/pics/MFIwater.png)
54
+ ![](examples/pics/MFIwater.webp)
55
55
 
56
56
  ### NaCl on surface
57
57
 
@@ -60,7 +60,7 @@ or install the lates
60
60
 
61
61
  ```
62
62
 
63
- ![](examples/pics/NaClwater.png)
63
+ ![](examples/pics/NaClwater.webp)
64
64
 
65
65
  ### MOF ellipsoid
66
66
 
@@ -72,7 +72,7 @@ packmm --system examples/data/Cu2L.cif --molecule examples/data/Ethanol.xyz --nm
72
72
 
73
73
  ```
74
74
 
75
- !()[examples/pics/Cu2L-ethanol.png]
75
+ ![](examples/pics/Cu2L-ethanol.webp)
76
76
 
77
77
  ``` bash
78
78
 
@@ -81,7 +81,7 @@ packmm --system Cu2L-ethanol.cif --molecule H2O --nmols 10 --where ellipsoid --
81
81
 
82
82
  ```
83
83
 
84
- !()[examples/pics/Cu2l-ethanol-water.png]
84
+ ![](examples/pics/Cu2l-ethanol-water.webp)
85
85
 
86
86
  ### Liquid water
87
87
 
@@ -92,7 +92,8 @@ packmm --molecule H2O --nmols 33 --where anywhere --cell-a 10.0 --cell-b 10.0
92
92
 
93
93
  ```
94
94
 
95
- !()[examples/pics/water.png]
95
+ ![](examples/pics/water.webp)
96
+
96
97
  ### interstitials
97
98
 
98
99
  ```bash
@@ -103,13 +104,12 @@ packmm --system Pd-super.cif --molecule H2 --nmols 50 --where anywhere --mode
103
104
 
104
105
  before optimisation
105
106
 
106
- !()[examples/pics/Pd-H2-noopt.png]
107
+ ![](examples/pics/Pd-H2-noopt.webp)
107
108
 
108
109
 
109
110
  after optimisation
110
111
 
111
- !()[examples/pics/Pd-H2.png]
112
-
112
+ ![](examples/pics/Pd-H2.webp)
113
113
 
114
114
 
115
115
  ### full list of options
{pack_mm-0.0.20 → pack_mm-0.0.21}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
1
1
  [project]
2
2
  name = "pack-mm"
3
- version = "0.0.20"
3
+ version = "0.0.21"
4
4
  description = "packing materials and molecules in boxes using for machine learnt interatomic potentials"
5
5
  authors = [
6
6
  { name = "Alin M. Elena" },
{pack_mm-0.0.20 → pack_mm-0.0.21}/LICENSE RENAMED
File without changes
{pack_mm-0.0.20 → pack_mm-0.0.21}/pack_mm/__init__.py RENAMED
File without changes
{pack_mm-0.0.20 → pack_mm-0.0.21}/pack_mm/cli/packmm.py RENAMED
File without changes
{pack_mm-0.0.20 → pack_mm-0.0.21}/pack_mm/core/core.py RENAMED
File without changes
{pack_mm-0.0.20 → pack_mm-0.0.21}/tests/__init__.py RENAMED
File without changes
{pack_mm-0.0.20 → pack_mm-0.0.21}/tests/test_core.py RENAMED
File without changes
{pack_mm-0.0.20 → pack_mm-0.0.21}/tests/test_packmm.py RENAMED
File without changes
{pack_mm-0.0.20 → pack_mm-0.0.21}/tests/utils.py RENAMED
File without changes