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Merge pull request #159 from aidanfitz/master
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Naming convention, adding data from website, and CsI test
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@parikshitbajpai
parikshitbajpai authored May 20, 2024
2 parents 52f4403 + c903b90 commit c264155
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18 changes: 15 additions & 3 deletions README.md
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Expand Up @@ -42,7 +42,14 @@ wsl --install
```
If WSL fails to start properly after reboot, you may need to create virtual disk space for WSL following [these instructions](https://utf9k.net/blog/wsl2-vhd-issue/).

Once the Ubuntu app is successfully installed, you can follow the [Building Thermochimica](#building-thermochimica) instructions below.
When Ubuntu app is successfully installed, run the following.
```bash
sudo apt update && sudo apt upgrade
```
```bash
sudo apt install build-essential gfortran liblapack-dev git
```
Now you can follow the [Building Thermochimica](#building-thermochimica) instructions below.

## Building Thermochimica
Clone the repository and navigate to the root Thermochimica directory:
Expand Down Expand Up @@ -80,7 +87,11 @@ Now you can run your calculation:
```bash
./bin/demo
```

If you wish to save the output as a JSON, add the following line of code after Thermochimica is called.
```bash
call WriteJSON(.TRUE.)
```
The output will be saved as the `outputs\thermoout.json`.
## Method 2: Input Scripts
Again, we start by creating a new file, this time in the `inputs` directory, and can start by copying an existing file:
```bash
Expand All @@ -90,6 +101,7 @@ Take a look at `demo.ti`, and make some changes. Note the `pressure` and `temper
```bash
write json = .TRUE.
```
The output will be saved as the `outputs\thermoout.json`.
When you are done, the script can be run:
```bash
./bin/InputScriptMode inputs/demo.ti
Expand All @@ -102,7 +114,7 @@ First get pip and tkinter for Python:
```bash
sudo apt install python3-pip python3-tk
```
Now pip can be used to install the required packages:
Navigate to Thermochimica folder, now pip can be used to install the required packages listed in the `python/requirements.txt` file:
```bash
pip install -r python/requirements.txt
```
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314 changes: 314 additions & 0 deletions data/AlMg-Liang.dat
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@@ -0,0 +1,314 @@
# System Al-Mg
2 7 4 2 4 2 16 2 2 7
Al Mg
26.982 24.305
6 1 2 3 4 5 6
6 1 2 3 4 5 6
GAS
IDMX
AL
1 2 1.0 0.0
4300.0 3.2394758E+05 -25.1480948 -20.859 4.5665E-05 -3.942E-09 -24275.5
6000.0 3.42017234E+05 -54.0526114 -17.7891 6.822E-05 -1.91111667E-08 -1.47822E+07
AL2
1 2 2.0 0.0
900.0 4.96408232E+05 35.4797382 -41.6397 2.49636E-03 -4.90507333E-07 85390.3
6000.0 4.97613221E+05 17.3681302 -38.85476 -2.249805E-04 -9.49003167E-09 -5287.23
MG
1 3 0.0 1.0
2900.0 1.40825883E+05 -8.26178024 -20.96302 1.331861E-04 -1.51554617E-08 5221.91
5400.0 1.4195902E+05 20.1923537 -25.1271 2.179723E-03 -1.502275E-07 -3.744678E+06
6000.0 4.58455469E+05 -794.05688 70.54811 -0.010649025 1.716475E-07 -1.996814E+08
MG2
1 1 0.0 2.0
6000.0 2.81408793E+05 -104.38489 -20.63169 -6.14869E-05 4.25457833E-09 -1.5673325E+05
LIQUID
RKMP
AL+3
4 3 1.0 0.0
700.0 3029.403 125.230669 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
1 7.9401E-20 7.0
933.6 -270.687 211.186077 -38.5844296 0.018531982 -5.764227E-06 74092.0
1 7.9401E-20 7.0
6000.0 -795.709 177.409973 -31.748192 0.0 0.0 0.0
0
MG+2
4 2 0.0 1.0
923.0 -165.097 134.840945 -26.1849782 4.858E-04 -1.393669E-06 78950.0
1 -8.0176E-20 7.0
6000.0 -5439.869 195.326385 -34.3088 0.0 0.0 0.0
0
2
1 2 3
-12000.0 8.566 0.0 0.0 0.0 0.0
1894.0 -3.0 0.0 0.0 0.0 0.0
2000.0 0.0 0.0 0.0 0.0 0.0
0
A12_ALMG
SUBL
MG:AL:AL
4 4 24.0 5.0
700.0 -1.353893E+05 3906.606383 -715.7376334 -0.042802888 -2.8032281E-05 2.172958E+06
0
923.0 -2.1459146E+05 5969.536175 -1056.9512014 0.447196568 -1.45309793E-04 2.172958E+06
0
933.6 -2.43405685E+05 6274.739515 -1097.5703104 0.444767568 -1.38341448E-04 1.778208E+06
1 5.19096E+28 -9.0
6000.0 -2.43440317E+05 5449.980403 -933.500608 0.0 0.0 0.0
1 -2.4431376E+29 -9.0
MG:AL:MG
4 4 12.0 17.0
700.0 46166.02 3949.313379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06
0
923.0 6564.94 4980.778275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06
0
933.6 -91403.425 6018.469631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05
1 1.7649264E+29 -9.0
6000.0 -91420.741 5606.090075 -964.227904 0.0 0.0 0.0
1 2.838096E+28 -9.0
MG:MG:AL
4 4 12.0 17.0
700.0 -2.9073858E+05 4036.632379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06
0
923.0 -3.3033966E+05 5068.097275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06
0
933.6 -4.28308025E+05 6105.788631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05
1 1.7649264E+29 -9.0
6000.0 -4.28325341E+05 5693.409075 -964.227904 0.0 0.0 0.0
1 2.838096E+28 -9.0
MG:MG:MG
4 2 0.0 29.0
923.0 -1.0918326E+05 4079.339375 -759.3643678 0.0140882 -4.0416401E-05 2.28955E+06
0
6000.0 -2.76305765E+05 5849.518747 -994.9552 0.0 0.0 0.0
1 3.0107568E+29 -9.0
3
5.0000 12.0000 12.0000
1 2 2
MG
AL MG
AL MG
1 1 1 1
1 1 2 2
1 2 1 2
4
1 2 4 5 1
1.131E+05 -14.5 0.0 0.0 0.0 0.0
4
1 3 4 5 1
1.131E+05 -14.5 0.0 0.0 0.0 0.0
0
BCC_A2
RKMPM
1.000000 0.400000
AL
16 3 1.0 0.0
700.0 2106.85 132.258542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -1193.24 218.21395 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 -1194.683 183.848987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
0.0 0.0
MG
16 2 0.0 1.0
923.0 -5267.34 141.577875 -26.1849782 4.858E-04 -1.393669E-06 78950.0
0
3000.0 -11030.185 202.618543 -34.3088 0.0 0.0 0.0
1 1.038192E+28 -9.0
0.0 0.0
0
2
1 2 3
4971.0 -3.5 0.0 0.0 0.0 0.0
900.0 0.423 0.0 0.0 0.0 0.0
950.0 0.0 0.0 0.0 0.0 0.0
0
FCC
SUBL
AL:AL:AL:AL
1 1 1.0 0.0
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:AL:AL:MG
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:AL:MG:AL
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:AL:MG:MG
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:AL:AL
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:AL:MG
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:MG:AL
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
AL:MG:MG:MG
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:AL:AL
1 1 0.75 0.25
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:AL:MG
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:MG:AL
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:AL:MG:MG
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:AL:AL
1 1 0.5 0.5
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:AL:MG
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:MG:AL
1 1 0.25 0.75
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
MG:MG:MG:MG
1 1 0.0 1.0
6000.0 0.0 0.0 0.0 0.0 0.0 0.0
4
0.2500 0.2500 0.2500 0.2500
2 2 2 2
AL MG
AL MG
AL MG
AL MG
1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2
1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
0
FCC_A1
RKMPM
0.333333 0.280000
AL
16 3 1.0 0.0
700.0 -7976.15 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -11276.24 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 -11277.683 188.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
0.0 0.0
MG
16 2 0.0 1.0
923.0 -5767.34 142.777875 -26.1849782 4.858E-04 -1.393669E-06 78950.0
0
3000.0 -11530.185 203.818543 -34.3088 0.0 0.0 0.0
1 1.038192E+28 -9.0
0.0 0.0
0
2
1 2 3
4971.0 -3.5 0.0 0.0 0.0 0.0
900.0 0.423 0.0 0.0 0.0 0.0
950.0 0.0 0.0 0.0 0.0 0.0
0
HCP_A3
RKMPM
0.333333 0.280000
AL
16 3 1.0 0.0
700.0 -2495.15 135.272542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -5795.24 221.22795 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
2900.0 -5796.683 186.862987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
0.0 0.0
MG
16 2 0.0 1.0
923.0 -8367.34 143.677875 -26.1849782 4.858E-04 -1.393669E-06 78950.0
0
6000.0 -14130.185 204.718543 -34.3088 0.0 0.0 0.0
1 1.038192E+28 -9.0
0.0 0.0
0
2
1 2 3
1950.0 -2.0 0.0 0.0 0.0 0.0
1480.0 -2.08 0.0 0.0 0.0 0.0
3500.0 0.0 0.0 0.0 0.0 0.0
0
AL8FE5
4 3 13.0 0.0
700.0 27389.05 1719.361046 -316.7735688 -0.024500606 -1.1409632E-05 9.63196E+05
0
933.6 -15512.12 2836.78135 -501.5975848 0.240915766 -7.4934951E-05 9.63196E+05
0
6000.0 -15530.879 2390.036831 -412.726496 0.0 0.0 0.0
1 -1.6045432E+29 -9.0
ALMG_BETA
4 4 140.0 89.0
700.0 -2.10752926E+06 31301.796755 -5741.8707238 -0.22061648 -2.46909501E-04 1.739943E+07
0
923.0 -2.56954186E+06 43335.553875 -7732.2832038 2.63771368 -9.31028321E-04 1.739943E+07
0
933.6 -3.082435065E+06 48768.173327 -8455.303344 2.59447748 -8.0699178E-04 1.037288E+07
1 9.2399088E+29 -9.0
6000.0 -3.082637085E+06 43957.078507 -7498.23008 0.0 0.0 0.0
1 -8.0397872E+29 -9.0
ALMG_EPS
4 4 30.0 23.0
700.0 -4.8429872E+05 7243.559885 -1333.2704266 -0.04536646 -5.8384307E-05 4.03861E+06
0
923.0 -5.8330142E+05 9822.222125 -1759.7873866 0.56713286 -2.04981197E-04 4.03861E+06
0
933.6 -7.15846855E+05 11226.157489 -1946.635288 0.55595946 -1.7292681E-04 2.22276E+06
1 2.3878416E+29 -9.0
6000.0 -7.15890145E+05 10195.208599 -1741.54816 0.0 0.0 0.0
1 -1.3149504E+29 -9.0
ALMG_ZETA
4 4 0.525 0.475
700.0 -8687.96525 136.115550175 -25.230643385 -7.5869255E-04 -1.122766375E-06 76399.55
0
923.0 -10420.5125 181.242139375 -32.694690185 9.96004555E-03 -3.68821195E-06 76399.55
0
933.6 -13157.863875 210.236456675 -36.55350554 9.72929055E-03 -3.026219175E-06 38898.3
1 4.931412E+27 -9.0
6000.0 -13158.62145 192.1948511 -32.9644808 0.0 0.0 0.0
1 -1.548474E+27 -9.0
DIAMOND_A4
4 3 1.0 0.0
700.0 -7976.15 167.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 -11276.24 253.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 -11277.683 218.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
ORTHORHOMBIC_A20
4 3 1.0 0.0
700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
TETRAGONAL_U
4 3 1.0 0.0
700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0
0
933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0
0
6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0
1 -1.234264E+28 -9.0
###################################################
: Phase FCC Component AL:AL:AL:MG has zero datablock.
: Phase FCC Component AL:AL:MG:AL has zero datablock.
: Phase FCC Component AL:AL:MG:MG has zero datablock.
: Phase FCC Component AL:MG:AL:AL has zero datablock.
: Phase FCC Component AL:MG:AL:MG has zero datablock.
: Phase FCC Component AL:MG:MG:AL has zero datablock.
: Phase FCC Component AL:MG:MG:MG has zero datablock.
: Phase FCC Component MG:AL:AL:MG has zero datablock.
: Phase FCC Component MG:AL:MG:AL has zero datablock.
: Phase FCC Component MG:AL:MG:MG has zero datablock.
: Phase FCC Component MG:MG:AL:MG has zero datablock.
0 data/C-O.dat → data/CO.dat
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2 changes: 1 addition & 1 deletion data/CaMnS.DAT → data/CaMnS.dat
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
System CA-MN-S generated from TDB file by OC 6.005 2021.09.14 : 08.55
System CA-MN-S
3 8 8 6 6 2 3 3 2 2 5
Ca Mn S
40.07800000 54.93800000 32.06600000
Expand Down
0 data/NaCl-AlCl3.dat → data/ClAlNa.dat
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